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Chemical ID: 5895634

CC1CCN(CC1)c2ccc(cc2C(=O)NCCc3ccccc3)NC(=O)c4ccc(c(c4)[N+](=O)[O-])Cl

Chemical ID:

5895634

Name [?]:

5-(4-chloro-3-nitro-benzoyl)amino-2-(4-methyl-1-piperidyl)-N-phenethyl-benzamide

SMILES [?]:

CC1CCN(CC1)c2ccc(cc2C(=O)NCCc3ccccc3)NC(=O)c4ccc(c(c4)[N+](=O)[O-])Cl

InChi [?]:

InChI=1/C28H29ClN4O4/c1-19-12-15-32(16-13-19)25-10-8-22(31-27(34)21-7-9-24(29)26(17-21)33(36)37)18-23(25)28(35)30-14-11-20-5-3-2-4-6-20/h2-10,17-19H,11-16H2,1H3,(H,30,35)(H,31,34)

InChi Info:

AuxInfo=1/1/N:1,22,21,23,20,24,29,10,30,9,18,3,7,17,4,6,33,12,2,19,28,11,13,31,8,32,26,14,37,16,25,5,34,27,15,35,36/E:(3,4)(5,6)(12,13)(15,16)(36,37)/CRV:33.5/rA:37nCCCCNCCCCCCCCCONCCCCCCCCNCOCCCCCCN+OO-Cl/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s10;d11;d8s12;s13;d14;s14;s16;s17;s18;s19;d20;s21;d22;d19s23;s11;s25;d26;s26;s28;d29;s30;d31;d28s32;s32;d34;s34;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₉ClN₄O₄
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	9.14465
Area:	786.984
Solvation:	-10.5299
Coulombic:	-59.6668

Bond Count [?]

All:	40
Single:	28
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	521.007
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	6.24
LogP (Chemaxon):	5.82

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