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Chemical ID: 5891005

COc1ccccc1N2CCN(CC2)c3ccc(cc3C(=O)NCc4ccccc4)NC(=O)C5CCCC5

Chemical ID:

5891005

Name [?]:

N-benzyl-5-cyclopentylcarbonylamino-2-[4-(2-methoxyphenyl)piperazin-1-yl]-benzamide

SMILES [?]:

COc1ccccc1N2CCN(CC2)c3ccc(cc3C(=O)NCc4ccccc4)NC(=O)C5CCCC5

InChi [?]:

InChI=1/C31H36N4O3/c1-38-29-14-8-7-13-28(29)35-19-17-34(18-20-35)27-16-15-25(33-30(36)24-11-5-6-12-24)21-26(27)31(37)32-22-23-9-3-2-4-10-23/h2-4,7-10,13-16,21,24H,5-6,11-12,17-20,22H2,1H3,(H,32,37)(H,33,36)

InChi Info:

AuxInfo=1/1/N:1,28,27,29,36,37,6,5,26,30,35,38,7,4,17,16,11,13,10,14,19,24,25,34,18,20,15,8,3,32,21,23,31,12,9,33,22,2/E:(3,4)(5,6)(9,10)(11,12)(17,18)(19,20)/rA:38nCOCCCCCCNCCNCCCCCCCCCONCCCCCCCNCOCCCCC/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;d26;s27;d28;d25s29;s18;s31;d32;s32;s34;s35;s36;s34s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₃₆N₄O₃
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	13.3766
Area:	789.435
Solvation:	-6.35932
Coulombic:	-63.0196

Bond Count [?]

All:	42
Single:	31
Double:	11
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	512.643
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	5.67
LogP (Chemaxon):	5.49

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