1-benzyl-4-ethylpiperidine;N-(1-benzylpiperidin-4-yl)-4-(4-methoxy-3-nitrophenyl)-N-methylimidazole-1-carboxamide;phenyl 4-(4-methoxy-3-nitrophenyl)imidazole-1-carboxylate

C55H61N9O9 — CID 158083792

IUPAC1-benzyl-4-ethylpiperidine;N-(1-benzylpiperidin-4-yl)-4-(4-methoxy-3-nitrophenyl)-N-methylimidazole-1-carboxamide;phenyl 4-(4-methoxy-3-nitrophenyl)imidazole-1-carboxylate
SMILESCCC1CCN(Cc2ccccc2)CC1.COc1ccc(-c2cn(C(=O)N(C)C3CCN(Cc4ccccc4)CC3)cn2)cc1[N+](=O)[O-].COc1ccc(-c2cn(C(=O)Oc3ccccc3)cn2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H27N5O4.C17H13N3O5.C14H21N/c1-26(20-10-12-27(13-11-20)15-18-6-4-3-5-7-18)24(30)28-16-21(25-17-28)19-8-9-23(33-2)22(14-19)29(31)32;1-24-16-8-7-12(9-15(16)20(22)23)14-10-19(11-18-14)17(21)25-13-5-3-2-4-6-13;1-2-13-8-10-15(11-9-13)12-14-6-4-3-5-7-14/h3-9,14,16-17,20H,10-13,15H2,1-2H3;2-11H,1H3;3-7,13H,2,8-12H2,1H3
InChIKeyFNGSCEAIGGTVIO-UHFFFAOYSA-N
MW992.15 g/mol
LogP10.85
Rot. Bonds13

About 1-benzyl-4-ethylpiperidine;N-(1-benzylpiperidin-4-yl)-4-(4-methoxy-3-nitrophenyl)-N-methylimidazole-1-carboxamide;phenyl 4-(4-methoxy-3-nitrophenyl)imidazole-1-carboxylate

1-benzyl-4-ethylpiperidine;N-(1-benzylpiperidin-4-yl)-4-(4-methoxy-3-nitrophenyl)-N-methylimidazole-1-carboxamide;phenyl 4-(4-methoxy-3-nitrophenyl)imidazole-1-carboxylate (PubChem CID 158083792) has the molecular formula C55H61N9O9 and a molecular weight of 992.15 g/mol. Its IUPAC name is 1-benzyl-4-ethylpiperidine;N-(1-benzylpiperidin-4-yl)-4-(4-methoxy-3-nitrophenyl)-N-methylimidazole-1-carboxamide;phenyl 4-(4-methoxy-3-nitrophenyl)imidazole-1-carboxylate.

Molecular Properties

Compound Name1-benzyl-4-ethylpiperidine;N-(1-benzylpiperidin-4-yl)-4-(4-methoxy-3-nitrophenyl)-N-methylimidazole-1-carboxamide;phenyl 4-(4-methoxy-3-nitrophenyl)imidazole-1-carboxylate
PubChem CID158083792
Molecular FormulaC55H61N9O9
Molecular Weight992.15 g/mol
Exact Mass991.46
IUPAC Name1-benzyl-4-ethylpiperidine;N-(1-benzylpiperidin-4-yl)-4-(4-methoxy-3-nitrophenyl)-N-methylimidazole-1-carboxamide;phenyl 4-(4-methoxy-3-nitrophenyl)imidazole-1-carboxylate
SMILESCCC1CCN(Cc2ccccc2)CC1.COc1ccc(-c2cn(C(=O)N(C)C3CCN(Cc4ccccc4)CC3)cn2)cc1[N+](=O)[O-].COc1ccc(-c2cn(C(=O)Oc3ccccc3)cn2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H27N5O4.C17H13N3O5.C14H21N/c1-26(20-10-12-27(13-11-20)15-18-6-4-3-5-7-18)24(30)28-16-21(25-17-28)19-8-9-23(33-2)22(14-19)29(31)32;1-24-16-8-7-12(9-15(16)20(22)23)14-10-19(11-18-14)17(21)25-13-5-3-2-4-6-13;1-2-13-8-10-15(11-9-13)12-14-6-4-3-5-7-14/h3-9,14,16-17,20H,10-13,15H2,1-2H3;2-11H,1H3;3-7,13H,2,8-12H2,1H3
InChIKeyFNGSCEAIGGTVIO-UHFFFAOYSA-N
XLogP10.85
TPSA193.47 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.15
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(R or S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-3-(1-phenylethyl)-1,3-benzoxazol-2(3H)-one
CID 131964654
N-(1-benzylpiperidin-4-yl)-4-[3-(diaminomethylideneamino)-4-methoxyphenyl]-N-methylimidazole-1-carboxamide
CID 66682012
N-(1-benzylpiperidin-4-yl)-4-(4-methoxy-3-nitrophenyl)-N-methylimidazole-1-carboxamide
CID 66682409
N-cyclohexyl-4-(4-methoxy-3-nitrophenyl)-N-methyl-1H-imidazole-1-carboxamide
CID 66688379
Tert-butyl 5-[6-(4-methoxy-3-nitrophenyl)-9-(oxan-2-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 71118620
N-cyclohexyl-4-(4-methoxy-3-nitrosophenyl)-N-methylimidazole-1-carboxamide
CID 87111901
4-(4-methoxy-3-nitrophenyl)-N-methyl-N-(oxan-4-yl)imidazole-1-carboxamide
CID 89558354
N-cyclopentyl-4-(4-methoxy-3-nitrophenyl)-N-methylimidazole-1-carboxamide
CID 89558804
Phenyl 4-(4-methoxy-3-nitrophenyl)imidazole-1-carboxylate
CID 89566026
5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-[(1R)-1-phenylethyl]-1,3-benzoxazol-2-one
CID 131964652
5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-[(1S)-1-phenylethyl]-1,3-benzoxazol-2-one
CID 131964949
2-cyclohexyl-4-(4-methoxy-3-nitrophenyl)-N-methylimidazole-1-carboxamide
CID 141273161

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-ethylpiperidine;N-(1-benzylpiperidin-4-yl)-4-(4-methoxy-3-nitrophenyl)-N-methylimidazole-1-carboxamide;phenyl 4-(4-methoxy-3-nitrophenyl)imidazole-1-carboxylate?
The IUPAC name of 1-benzyl-4-ethylpiperidine;N-(1-benzylpiperidin-4-yl)-4-(4-methoxy-3-nitrophenyl)-N-methylimidazole-1-carboxamide;phenyl 4-(4-methoxy-3-nitrophenyl)imidazole-1-carboxylate (CID 158083792) is 1-benzyl-4-ethylpiperidine;N-(1-benzylpiperidin-4-yl)-4-(4-methoxy-3-nitrophenyl)-N-methylimidazole-1-carboxamide;phenyl 4-(4-methoxy-3-nitrophenyl)imidazole-1-carboxylate.
What is the SMILES notation for 1-benzyl-4-ethylpiperidine;N-(1-benzylpiperidin-4-yl)-4-(4-methoxy-3-nitrophenyl)-N-methylimidazole-1-carboxamide;phenyl 4-(4-methoxy-3-nitrophenyl)imidazole-1-carboxylate?
The canonical SMILES for 1-benzyl-4-ethylpiperidine;N-(1-benzylpiperidin-4-yl)-4-(4-methoxy-3-nitrophenyl)-N-methylimidazole-1-carboxamide;phenyl 4-(4-methoxy-3-nitrophenyl)imidazole-1-carboxylate is CCC1CCN(Cc2ccccc2)CC1.COc1ccc(-c2cn(C(=O)N(C)C3CCN(Cc4ccccc4)CC3)cn2)cc1[N+](=O)[O-].COc1ccc(-c2cn(C(=O)Oc3ccccc3)cn2)cc1[N+](=O)[O-].
What is the InChIKey of 1-benzyl-4-ethylpiperidine;N-(1-benzylpiperidin-4-yl)-4-(4-methoxy-3-nitrophenyl)-N-methylimidazole-1-carboxamide;phenyl 4-(4-methoxy-3-nitrophenyl)imidazole-1-carboxylate?
The InChIKey is FNGSCEAIGGTVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4.C17H13N3O5.C14H21N/c1-26(20-10-12-27(13-11-20)15-18-6-4-3-5-7-18)24(30)28-16-21(25-17-28)19-8-9-23(33-2)22(14-19)29(31)32;1-24-16-8-7-12(9-15(16)20(22)23)14-10-19(11-18-14)17(21)25-13-5-3-2-4-6-13;1-2-13-8-10-15(11-9-13)12-14-6-4-3-5-7-14/h3-9,14,16-17,20H,10-13,15H2,1-2H3;2-11H,1H3;3-7,13H,2,8-12H2,1H3.
What are the key properties of 1-benzyl-4-ethylpiperidine;N-(1-benzylpiperidin-4-yl)-4-(4-methoxy-3-nitrophenyl)-N-methylimidazole-1-carboxamide;phenyl 4-(4-methoxy-3-nitrophenyl)imidazole-1-carboxylate?
1-benzyl-4-ethylpiperidine;N-(1-benzylpiperidin-4-yl)-4-(4-methoxy-3-nitrophenyl)-N-methylimidazole-1-carboxamide;phenyl 4-(4-methoxy-3-nitrophenyl)imidazole-1-carboxylate has a molecular weight of 992.15 g/mol, XLogP of 10.85, 13 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-ethylpiperidine;N-(1-benzylpiperidin-4-yl)-4-(4-methoxy-3-nitrophenyl)-N-methylimidazole-1-carboxamide;phenyl 4-(4-methoxy-3-nitrophenyl)imidazole-1-carboxylate is sourced from PubChem (CID 158083792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).