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Chemical ID: 5892344

CCC(C)NC(=O)c1cc(ccc1N2CCN(CC2)c3ccccc3OC)NC(=O)C=Cc4ccccc4

Chemical ID:

5892344

Name [?]:

2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3-phenylprop-2-enoylamino)-N-sec-butyl-benzamide

SMILES [?]:

CCC(C)NC(=O)c1cc(ccc1N2CCN(CC2)c3ccccc3OC)NC(=O)C=Cc4ccccc4

InChi [?]:

InChI=1/C31H36N4O3/c1-4-23(2)32-31(37)26-22-25(33-30(36)17-14-24-10-6-5-7-11-24)15-16-27(26)34-18-20-35(21-19-34)28-12-8-9-13-29(28)38-3/h5-17,22-23H,4,18-21H2,1-3H3,(H,32,37)(H,33,36)

InChi Info:

AuxInfo=1/1/N:1,4,27,2,36,35,37,22,23,34,38,21,24,32,11,12,31,15,19,16,18,9,3,33,10,8,13,20,25,29,6,5,28,14,17,30,7,26/E:(6,7)(10,11)(18,19)(20,21)/rA:38cCCCCNCOCCCCCCNCCNCCCCCCCCOCNCOCCCCCCCC/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;d8s12;s13;s14;s15;s16;s17;s14s18;s17;s20;d21;s22;d23;d20s24;s25;s26;s10;s28;d29;s29;w31;s32;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₃₆N₄O₃
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	1

ZAP Information [?]

Total:	13.0184
Area:	787.178
Solvation:	-6.66104
Coulombic:	-63.3028

Bond Count [?]

All:	41
Single:	29
Double:	12
Rotors:	11
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	512.643
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	5.85
LogP (Chemaxon):	5.78

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value