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Chemical ID: 5764979

CCC(=NNC(=O)C1CCN(CC1)Cc2ccc(cc2)[N+](=O)[O-])c3ccccc3

Chemical ID:

5764979

Name [?]:

1-[(4-nitrophenyl)methyl]-N-(1-phenylpropylideneamino)piperidine-4-carboxamide

SMILES [?]:

CCC(=NNC(=O)C1CCN(CC1)Cc2ccc(cc2)[N+](=O)[O-])c3ccccc3

InChi [?]:

InChI=1/C22H26N4O3/c1-2-21(18-6-4-3-5-7-18)23-24-22(27)19-12-14-25(15-13-19)16-17-8-10-20(11-9-17)26(28)29/h3-11,19H,2,12-16H2,1H3,(H,24,27)

InChi Info:

AuxInfo=1/1/N:1,2,27,26,28,25,29,16,20,17,19,9,13,10,12,14,15,24,8,18,3,6,4,5,11,21,7,22,23/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(28,29)/CRV:26.5/rA:29nCCCNNCOCCCNCCCCCCCCCN+OO-CCCCCC/rB:s1;s2;w3;s4;s5;d6;s6;s8;s9;s10;s11;s8s12;s11;s14;s15;d16;s17;d18;d15s19;s18;d21;s21;s3;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₆N₄O₃
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	6.67466
Area:	648.817
Solvation:	-9.54576
Coulombic:	-36.3395

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	394.467
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.21
LogP (Chemaxon):	3.88

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

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

Chemical Mix	Source	External ID	Descriptor	Value