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Chemical ID: 5890160

COc1ccccc1N2CCN(CC2)c3ccc(cc3C(=O)NC4CCCCC4)NC(=O)C5CCCCC5

Chemical ID:

5890160

Name [?]:

N-cyclohexyl-5-cyclohexylcarbonylamino-2-[4-(2-methoxyphenyl)piperazin-1-yl]-benzamide

SMILES [?]:

COc1ccccc1N2CCN(CC2)c3ccc(cc3C(=O)NC4CCCCC4)NC(=O)C5CCCCC5

InChi [?]:

InChI=1/C31H42N4O3/c1-38-29-15-9-8-14-28(29)35-20-18-34(19-21-35)27-17-16-25(33-30(36)23-10-4-2-5-11-23)22-26(27)31(37)32-24-12-6-3-7-13-24/h8-9,14-17,22-24H,2-7,10-13,18-21H2,1H3,(H,32,37)(H,33,36)

InChi Info:

AuxInfo=1/1/N:1,36,27,35,37,26,28,6,5,34,38,25,29,7,4,17,16,11,13,10,14,19,33,24,18,20,15,8,3,31,21,23,30,12,9,32,22,2/E:(4,5)(6,7)(10,11)(12,13)(18,19)(20,21)/rA:38nCOCCCCCCNCCNCCCCCCCCCONCCCCCCNCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;s12;s9s13;s12;s15;d16;s17;d18;d15s19;s20;d21;s21;s23;s24;s25;s26;s27;s24s28;s18;s30;d31;s31;s33;s34;s35;s36;s33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₄₂N₄O₃
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	13.5686
Area:	787.652
Solvation:	-6.12267
Coulombic:	-62.291

Bond Count [?]

All:	42
Single:	34
Double:	8
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	518.69
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	6.36
LogP (Chemaxon):	5.7

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value