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Chemical ID: 4550167

c1ccc(c(c1)NC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCC3)N4CCCC4

Chemical ID:

4550167

Name [?]:

3-nitro-4-pyrrolidin-1-yl-N-(2-pyrrolidin-1-ylphenyl)-benzamide

SMILES [?]:

c1ccc(c(c1)NC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCC3)N4CCCC4

InChi [?]:

InChI=1/C21H24N4O3/c26-21(22-17-7-1-2-8-18(17)23-11-3-4-12-23)16-9-10-19(20(15-16)25(27)28)24-13-5-6-14-24/h1-2,7-10,15H,3-6,11-14H2,(H,22,26)

InChi Info:

AuxInfo=1/1/N:1,2,26,27,21,22,6,3,11,12,25,28,20,23,15,10,5,4,13,14,8,7,24,19,16,9,17,18/E:(3,4)(5,6)(11,12)(13,14)(27,28)/CRV:25.5/rA:28nCCCCCCNCOCCCCCCN+OO-NCCCCNCCCC/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;d11;s12;d13;d10s14;s14;d16;s16;s13;s19;s20;s21;s19s22;s4;s24;s25;s26;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₄N₄O₃
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	5.53002
Area:	589.454
Solvation:	-9.20633
Coulombic:	-44.6051

Bond Count [?]

All:	31
Single:	23
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	380.44
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.19
LogP (Chemaxon):	4.24

Name Annotations

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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