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Chemical ID: 5894030

CCc1ccccc1NC(=O)Nc2ccc(c(c2)C(=O)N3CCCC3)N4CCN(CC4)c5ccccc5OC

Chemical ID:

5894030

Name [?]:

1-(2-ethylphenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylcarbonyl-phenyl]-urea

SMILES [?]:

CCc1ccccc1NC(=O)Nc2ccc(c(c2)C(=O)N3CCCC3)N4CCN(CC4)c5ccccc5OC

InChi [?]:

InChI=1/C31H37N5O3/c1-3-23-10-4-5-11-26(23)33-31(38)32-24-14-15-27(25(22-24)30(37)36-16-8-9-17-36)34-18-20-35(21-19-34)28-12-6-7-13-29(28)39-2/h4-7,10-15,22H,3,8-9,16-21H2,1-2H3,(H2,32,33,38)

InChi Info:

AuxInfo=1/1/N:1,39,2,5,6,34,35,23,24,4,7,33,36,14,15,22,25,27,31,28,30,18,3,13,17,8,16,32,37,19,10,12,9,26,29,21,20,11,38/E:(8,9)(16,17)(18,19)(20,21)/rA:39nCCCCCCCCNCONCCCCCCCONCCCCNCCNCCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;d19;s19;s21;s22;s23;s21s24;s16;s26;s27;s28;s29;s26s30;s29;s32;d33;s34;d35;d32s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₃₇N₅O₃
All Atoms:	39
Heavy Atoms:	39
Chiral Atoms:	0

ZAP Information [?]

Total:	13.4547
Area:	793.167
Solvation:	-6.37447
Coulombic:	-71.4604

Bond Count [?]

All:	43
Single:	32
Double:	11
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	527.657
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	5.16
LogP (Chemaxon):	5.16

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value