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Chemical ID: 5894158

CCCNC(=O)c1cc(ccc1N2CCN(CC2)c3ccccc3OC)NC(=O)Nc4ccccc4C

Chemical ID:

5894158

Name [?]:

2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(o-tolylcarbamoylamino)-N-propyl-benzamide

SMILES [?]:

CCCNC(=O)c1cc(ccc1N2CCN(CC2)c3ccccc3OC)NC(=O)Nc4ccccc4C

InChi [?]:

InChI=1/C29H35N5O3/c1-4-15-30-28(35)23-20-22(31-29(36)32-24-10-6-5-9-21(24)2)13-14-25(23)33-16-18-34(19-17-33)26-11-7-8-12-27(26)37-3/h5-14,20H,4,15-19H2,1-3H3,(H,30,35)(H2,31,32,36)

InChi Info:

AuxInfo=1/1/N:1,37,26,2,34,33,21,22,35,32,20,23,10,11,3,14,18,15,17,8,36,9,7,31,12,19,24,5,28,4,27,30,13,16,6,29,25/E:(16,17)(18,19)/rA:37nCCCNCOCCCCCCNCCNCCCCCCCCOCNCONCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s12;s13;s14;s15;s16;s13s17;s16;s19;d20;s21;d22;d19s23;s24;s25;s9;s27;d28;s28;s30;s31;d32;s33;d34;d31s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₅N₅O₃
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	13.2151
Area:	779.32
Solvation:	-6.26789
Coulombic:	-75.9279

Bond Count [?]

All:	40
Single:	29
Double:	11
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	501.62
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	4.83
LogP (Chemaxon):	5.0

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value