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Chemical ID: 5894028

Cc1cccc(c1C)NC(=O)Nc2ccc(c(c2)C(=O)N3CCCC3)N4CCN(CC4)c5ccccc5OC

Chemical ID:

5894028

Name [?]:

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

SMILES [?]:

Cc1cccc(c1C)NC(=O)Nc2ccc(c(c2)C(=O)N3CCCC3)N4CCN(CC4)c5ccccc5OC

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,8,39,34,35,23,24,4,3,5,33,36,14,15,22,25,27,31,28,30,18,2,7,13,17,6,16,32,37,19,10,12,9,26,29,21,20,11,38/E:(6,7)(15,16)(17,18)(19,20)/rA:39nCCCCCCCCNCONCCCCCCCONCCCCNCCNCCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;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:	13.3341
Area:	789.637
Solvation:	-6.40679
Coulombic:	-70.8517

Bond Count [?]

All:	43
Single:	32
Double:	11
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	527.657
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	5.13
LogP (Chemaxon):	5.23

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