N-cyclohexyl-N-methyl-4-pyridin-3-ylimidazole-1-carboxamide;N,N-diethylethanamine;ethylcyclohexane;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate

C45H62ClN9O5 — CID 158316501

IUPACN-cyclohexyl-N-methyl-4-pyridin-3-ylimidazole-1-carboxamide;N,N-diethylethanamine;ethylcyclohexane;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate
SMILESCCC1CCCCC1.CCN(CC)CC.CN(C(=O)n1cnc(-c2cccnc2)c1)C1CCCCC1.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.c1cncc(-c2cnc[nH]2)c1
InChIInChI=1S/C16H20N4O.C8H7N3.C8H16.C7H4ClNO4.C6H15N/c1-19(14-7-3-2-4-8-14)16(21)20-11-15(18-12-20)13-6-5-9-17-10-13;1-2-7(4-9-3-1)8-5-10-6-11-8;1-2-8-6-4-3-5-7-8;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-4-7(5-2)6-3/h5-6,9-12,14H,2-4,7-8H2,1H3;1-6H,(H,10,11);8H,2-7H2,1H3;1-4H;4-6H2,1-3H3
InChIKeyGOIAIDQLVBEDRO-UHFFFAOYSA-N
MW844.50 g/mol
LogP11.31
Rot. Bonds9

About N-cyclohexyl-N-methyl-4-pyridin-3-ylimidazole-1-carboxamide;N,N-diethylethanamine;ethylcyclohexane;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate

N-cyclohexyl-N-methyl-4-pyridin-3-ylimidazole-1-carboxamide;N,N-diethylethanamine;ethylcyclohexane;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate (PubChem CID 158316501) has the molecular formula C45H62ClN9O5 and a molecular weight of 844.50 g/mol. Its IUPAC name is N-cyclohexyl-N-methyl-4-pyridin-3-ylimidazole-1-carboxamide;N,N-diethylethanamine;ethylcyclohexane;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate.

Molecular Properties

Compound NameN-cyclohexyl-N-methyl-4-pyridin-3-ylimidazole-1-carboxamide;N,N-diethylethanamine;ethylcyclohexane;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate
PubChem CID158316501
Molecular FormulaC45H62ClN9O5
Molecular Weight844.50 g/mol
Exact Mass843.46
IUPAC NameN-cyclohexyl-N-methyl-4-pyridin-3-ylimidazole-1-carboxamide;N,N-diethylethanamine;ethylcyclohexane;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate
SMILESCCC1CCCCC1.CCN(CC)CC.CN(C(=O)n1cnc(-c2cccnc2)c1)C1CCCCC1.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.c1cncc(-c2cnc[nH]2)c1
InChIInChI=1S/C16H20N4O.C8H7N3.C8H16.C7H4ClNO4.C6H15N/c1-19(14-7-3-2-4-8-14)16(21)20-11-15(18-12-20)13-6-5-9-17-10-13;1-2-7(4-9-3-1)8-5-10-6-11-8;1-2-8-6-4-3-5-7-8;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-4-7(5-2)6-3/h5-6,9-12,14H,2-4,7-8H2,1H3;1-6H,(H,10,11);8H,2-7H2,1H3;1-4H;4-6H2,1-3H3
InChIKeyGOIAIDQLVBEDRO-UHFFFAOYSA-N
XLogP11.31
TPSA165.27 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.50
LogP ≤ 511.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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,N-diethylethanamine;ethylcyclohexane;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate with MolForge

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Related Compounds

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
2-[1-(1-(4-Nitrophenyl)oxycarbonylpiperidin-3-yl)-ethylamino]-4-[benzimidazol-1-yl]pyrimidine
CID 18332639
(4-nitrophenyl) N-[1-[2-amino-1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]butyl]carbamate
CID 70127834
(4-Nitrophenyl) 3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
CID 70132927
(4-nitrophenyl) N-ethyl-N-[1-[[1-[2-[1-[1-(naphthalen-1-ylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]amino]ethyl]carbamate
CID 140427967
1,4-diethylpiperidine;N-(1-ethylpiperidin-4-yl)-N-methyl-4-(3-nitrophenyl)imidazole-1-carboxamide;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate
CID 157051989
N,N-diethylethanamine;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate;oxolane
CID 157159829
sodium;tert-butyl 4-[carbonochloridoyl(methyl)amino]piperidine-1-carboxylate;tert-butyl 4-[[4-(4-methoxyphenyl)imidazole-1-carbonyl]-methylamino]piperidine-1-carboxylate;hydride;5-(4-methoxyphenyl)-1H-imidazole
CID 157209483
dichloromethane;5-(3-methoxyphenyl)-1H-imidazole;phenyl carbonochloridate;phenyl 4-(3-methoxyphenyl)imidazole-1-carboxylate;pyridine
CID 157209622
1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-N-methyl-4-pyridin-3-ylimidazole-1-carboxamide;phenyl 4-pyridin-3-ylimidazole-1-carboxylate
CID 157347239
morpholin-4-amine;N-morpholin-4-yl-4-phenylimidazole-1-carboxamide;(4-nitrophenyl) 4-phenylimidazole-1-carboxylate
CID 157414561

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-methyl-4-pyridin-3-ylimidazole-1-carboxamide;N,N-diethylethanamine;ethylcyclohexane;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate?
The IUPAC name of N-cyclohexyl-N-methyl-4-pyridin-3-ylimidazole-1-carboxamide;N,N-diethylethanamine;ethylcyclohexane;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate (CID 158316501) is N-cyclohexyl-N-methyl-4-pyridin-3-ylimidazole-1-carboxamide;N,N-diethylethanamine;ethylcyclohexane;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate.
What is the SMILES notation for N-cyclohexyl-N-methyl-4-pyridin-3-ylimidazole-1-carboxamide;N,N-diethylethanamine;ethylcyclohexane;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate?
The canonical SMILES for N-cyclohexyl-N-methyl-4-pyridin-3-ylimidazole-1-carboxamide;N,N-diethylethanamine;ethylcyclohexane;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate is CCC1CCCCC1.CCN(CC)CC.CN(C(=O)n1cnc(-c2cccnc2)c1)C1CCCCC1.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.c1cncc(-c2cnc[nH]2)c1.
What is the InChIKey of N-cyclohexyl-N-methyl-4-pyridin-3-ylimidazole-1-carboxamide;N,N-diethylethanamine;ethylcyclohexane;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate?
The InChIKey is GOIAIDQLVBEDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O.C8H7N3.C8H16.C7H4ClNO4.C6H15N/c1-19(14-7-3-2-4-8-14)16(21)20-11-15(18-12-20)13-6-5-9-17-10-13;1-2-7(4-9-3-1)8-5-10-6-11-8;1-2-8-6-4-3-5-7-8;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-4-7(5-2)6-3/h5-6,9-12,14H,2-4,7-8H2,1H3;1-6H,(H,10,11);8H,2-7H2,1H3;1-4H;4-6H2,1-3H3.
What are the key properties of N-cyclohexyl-N-methyl-4-pyridin-3-ylimidazole-1-carboxamide;N,N-diethylethanamine;ethylcyclohexane;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate?
N-cyclohexyl-N-methyl-4-pyridin-3-ylimidazole-1-carboxamide;N,N-diethylethanamine;ethylcyclohexane;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate has a molecular weight of 844.50 g/mol, XLogP of 11.31, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-methyl-4-pyridin-3-ylimidazole-1-carboxamide;N,N-diethylethanamine;ethylcyclohexane;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate is sourced from PubChem (CID 158316501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).