N-cyclohexyl-N-methyl-4-pyridin-3-ylimidazole-1-carboxamide;N-methylcyclohexanamine;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate

C38H45N9O5 — CID 158762043

IUPACN-cyclohexyl-N-methyl-4-pyridin-3-ylimidazole-1-carboxamide;N-methylcyclohexanamine;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate
SMILESCN(C(=O)n1cnc(-c2cccnc2)c1)C1CCCCC1.CNC1CCCCC1.O=C(Oc1ccc([N+](=O)[O-])cc1)n1cnc(-c2cccnc2)c1
InChIInChI=1S/C16H20N4O.C15H10N4O4.C7H15N/c1-19(14-7-3-2-4-8-14)16(21)20-11-15(18-12-20)13-6-5-9-17-10-13;20-15(23-13-5-3-12(4-6-13)19(21)22)18-9-14(17-10-18)11-2-1-7-16-8-11;1-8-7-5-3-2-4-6-7/h5-6,9-12,14H,2-4,7-8H2,1H3;1-10H;7-8H,2-6H2,1H3
InChIKeyBDKYBZCRXDAVOB-UHFFFAOYSA-N
MW707.84 g/mol
LogP7.62
Rot. Bonds6

About N-cyclohexyl-N-methyl-4-pyridin-3-ylimidazole-1-carboxamide;N-methylcyclohexanamine;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate

N-cyclohexyl-N-methyl-4-pyridin-3-ylimidazole-1-carboxamide;N-methylcyclohexanamine;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate (PubChem CID 158762043) has the molecular formula C38H45N9O5 and a molecular weight of 707.84 g/mol. Its IUPAC name is N-cyclohexyl-N-methyl-4-pyridin-3-ylimidazole-1-carboxamide;N-methylcyclohexanamine;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate.

Molecular Properties

Compound NameN-cyclohexyl-N-methyl-4-pyridin-3-ylimidazole-1-carboxamide;N-methylcyclohexanamine;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate
PubChem CID158762043
Molecular FormulaC38H45N9O5
Molecular Weight707.84 g/mol
Exact Mass707.35
IUPAC NameN-cyclohexyl-N-methyl-4-pyridin-3-ylimidazole-1-carboxamide;N-methylcyclohexanamine;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate
SMILESCN(C(=O)n1cnc(-c2cccnc2)c1)C1CCCCC1.CNC1CCCCC1.O=C(Oc1ccc([N+](=O)[O-])cc1)n1cnc(-c2cccnc2)c1
InChIInChI=1S/C16H20N4O.C15H10N4O4.C7H15N/c1-19(14-7-3-2-4-8-14)16(21)20-11-15(18-12-20)13-6-5-9-17-10-13;20-15(23-13-5-3-12(4-6-13)19(21)22)18-9-14(17-10-18)11-2-1-7-16-8-11;1-8-7-5-3-2-4-6-7/h5-6,9-12,14H,2-4,7-8H2,1H3;1-10H;7-8H,2-6H2,1H3
InChIKeyBDKYBZCRXDAVOB-UHFFFAOYSA-N
XLogP7.62
TPSA163.20 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.84
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-cyclohexyl-N-methyl-4-pyridin-3-ylimidazole-1-carboxamide;N-methylcyclohexanamine;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(1H-Imidazol-1-YL)propyl]-N'-{2-[4-(4-methoxyphenyl)piperazin-1-YL]-2-(pyridin-3-YL)ethyl}ethanediamide
CID 16194616
(4-nitrophenyl) N-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]carbamate
CID 67519160
(4-nitrophenyl) N-[2-[1-[6-(4-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]ethyl]carbamate
CID 123487589
Ethyl 4-[2-(4-fluorophenyl)-5-[2-(4-phenylmethoxyanilino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate
CID 139886281
3-(7-Chloroimidazo[1,2-a]pyridin-3-yl)aniline;1-[3-(7-chloroimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;(4-nitrophenyl) carbonochloridate;2,2,2-trifluoroethanamine
CID 157599617
3-(7-Chloroimidazo[1,2-a]pyridin-3-yl)aniline;1-[3-(7-chloroimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;methane;(4-nitrophenyl) carbonochloridate;2,2,2-trifluoroethanamine
CID 160111778
3-{4-[(4-methoxyphenyl)amino]-1,2,5-oxadiazol-3-yl}-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-amine
CID 16762424
(4-Nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride
CID 10189552
trans-4-[2-(4-amino-cyclohexylamino)-9-cyclopentyl-9H-purin-6-ylamino]piperidine-1-carboxylic acid 4-nitro-phenyl ester
CID 10189553
Benzyl 4-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)imidazo[4,5-c]pyridin-1-yl]phenoxy]piperidine-1-carboxylate
CID 11272213
2-[1-(1-(4-Nitrophenyl)oxycarbonylpiperidin-3-yl)-ethylamino]-4-[benzimidazol-1-yl]pyrimidine
CID 18332639
(4-nitrophenyl) N-[1-[[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]amino]butyl]carbamate
CID 18332662

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-methyl-4-pyridin-3-ylimidazole-1-carboxamide;N-methylcyclohexanamine;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate?
The IUPAC name of N-cyclohexyl-N-methyl-4-pyridin-3-ylimidazole-1-carboxamide;N-methylcyclohexanamine;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate (CID 158762043) is N-cyclohexyl-N-methyl-4-pyridin-3-ylimidazole-1-carboxamide;N-methylcyclohexanamine;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate.
What is the SMILES notation for N-cyclohexyl-N-methyl-4-pyridin-3-ylimidazole-1-carboxamide;N-methylcyclohexanamine;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate?
The canonical SMILES for N-cyclohexyl-N-methyl-4-pyridin-3-ylimidazole-1-carboxamide;N-methylcyclohexanamine;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate is CN(C(=O)n1cnc(-c2cccnc2)c1)C1CCCCC1.CNC1CCCCC1.O=C(Oc1ccc([N+](=O)[O-])cc1)n1cnc(-c2cccnc2)c1.
What is the InChIKey of N-cyclohexyl-N-methyl-4-pyridin-3-ylimidazole-1-carboxamide;N-methylcyclohexanamine;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate?
The InChIKey is BDKYBZCRXDAVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O.C15H10N4O4.C7H15N/c1-19(14-7-3-2-4-8-14)16(21)20-11-15(18-12-20)13-6-5-9-17-10-13;20-15(23-13-5-3-12(4-6-13)19(21)22)18-9-14(17-10-18)11-2-1-7-16-8-11;1-8-7-5-3-2-4-6-7/h5-6,9-12,14H,2-4,7-8H2,1H3;1-10H;7-8H,2-6H2,1H3.
What are the key properties of N-cyclohexyl-N-methyl-4-pyridin-3-ylimidazole-1-carboxamide;N-methylcyclohexanamine;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate?
N-cyclohexyl-N-methyl-4-pyridin-3-ylimidazole-1-carboxamide;N-methylcyclohexanamine;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate has a molecular weight of 707.84 g/mol, XLogP of 7.62, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-methyl-4-pyridin-3-ylimidazole-1-carboxamide;N-methylcyclohexanamine;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate is sourced from PubChem (CID 158762043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).