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Chemical ID: 5764979
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
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Experimental Annotations
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Descriptor Annotations
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