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Chemical ID: 5497679

CC1CCN(CC1)c2ccccc2NC(=O)c3ccc(c(c3)[N+](=O)[O-])N4CCCC4

Chemical ID:

5497679

Name [?]:

N-[2-(4-methyl-1-piperidyl)phenyl]-3-nitro-4-pyrrolidin-1-yl-benzamide

SMILES [?]:

CC1CCN(CC1)c2ccccc2NC(=O)c3ccc(c(c3)[N+](=O)[O-])N4CCCC4

InChi [?]:

InChI=1/C23H28N4O3/c1-17-10-14-26(15-11-17)20-7-3-2-6-19(20)24-23(28)18-8-9-21(22(16-18)27(29)30)25-12-4-5-13-25/h2-3,6-9,16-17H,4-5,10-15H2,1H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,11,10,28,29,12,9,18,19,3,7,27,30,4,6,22,2,17,13,8,20,21,15,14,26,5,23,16,24,25/E:(4,5)(10,11)(12,13)(14,15)(29,30)/CRV:27.5/rA:30nCCCCNCCCCCCCCNCOCCCCCCN+OO-NCCCC/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s10;d11;d8s12;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s21;d23;s23;s20;s26;s27;s28;s26s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₈N₄O₃
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	6.73246
Area:	631.29
Solvation:	-9.04979
Coulombic:	-45.2826

Bond Count [?]

All:	33
Single:	25
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	408.494
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.06
LogP (Chemaxon):	4.96

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value