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Chemical ID: 6588382
Chemical ID:
6588382
Name [?]:
(4-dimethylaminophenyl)carbamoylmethyl 3-nitro-4-(1-piperidyl)benzoate
SMILES [?]:
CN(C)c1ccc(cc1)NC(=O)COC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCCC3
InChi [?]:
InChI=1/C22H26N4O5/c1-24(2)18-9-7-17(8-10-18)23-21(27)15-31-22(28)16-6-11-19(20(14-16)26(29)30)25-12-4-3-5-13-25/h6-11,14H,3-5,12-13,15H2,1-2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,3,29,28,30,18,6,8,5,9,19,27,31,22,13,17,7,4,20,21,11,15,10,2,26,23,12,16,24,25,14/E:(1,2)(4,5)(7,8)(9,10)(12,13)(29,30)/CRV:26.5/rA:31nCNCCCCCCCNCOCOCOCCCCCCN+OO-NCCCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s21;d23;s23;s20;s26;s27;s28;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26N4O5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.84786 |
Area: | 671.456 |
Solvation: | -10.9386 |
Coulombic: | -61.8778 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 426.466 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 3.75 |
LogP (Chemaxon): | 3.88 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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