1,4-diethylpiperidine;N-(1-ethylpiperidin-4-yl)-N-methyl-4-(3-nitrophenyl)imidazole-1-carboxamide;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate

C43H53N9O7 — CID 157051989

IUPAC1,4-diethylpiperidine;N-(1-ethylpiperidin-4-yl)-N-methyl-4-(3-nitrophenyl)imidazole-1-carboxamide;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate
SMILESCCC1CCN(CC)CC1.CCN1CCC(N(C)C(=O)n2cnc(-c3cccc([N+](=O)[O-])c3)c2)CC1.O=C(Oc1ccccc1)n1cnc(-c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H23N5O3.C16H11N3O4.C9H19N/c1-3-21-9-7-15(8-10-21)20(2)18(24)22-12-17(19-13-22)14-5-4-6-16(11-14)23(25)26;20-16(23-14-7-2-1-3-8-14)18-10-15(17-11-18)12-5-4-6-13(9-12)19(21)22;1-3-9-5-7-10(4-2)8-6-9/h4-6,11-13,15H,3,7-10H2,1-2H3;1-11H;9H,3-8H2,1-2H3
InChIKeyZQHUZHKILVMMKU-UHFFFAOYSA-N
MW807.95 g/mol
LogP8.48
Rot. Bonds9

About 1,4-diethylpiperidine;N-(1-ethylpiperidin-4-yl)-N-methyl-4-(3-nitrophenyl)imidazole-1-carboxamide;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate

1,4-diethylpiperidine;N-(1-ethylpiperidin-4-yl)-N-methyl-4-(3-nitrophenyl)imidazole-1-carboxamide;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate (PubChem CID 157051989) has the molecular formula C43H53N9O7 and a molecular weight of 807.95 g/mol. Its IUPAC name is 1,4-diethylpiperidine;N-(1-ethylpiperidin-4-yl)-N-methyl-4-(3-nitrophenyl)imidazole-1-carboxamide;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate.

Molecular Properties

Compound Name1,4-diethylpiperidine;N-(1-ethylpiperidin-4-yl)-N-methyl-4-(3-nitrophenyl)imidazole-1-carboxamide;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate
PubChem CID157051989
Molecular FormulaC43H53N9O7
Molecular Weight807.95 g/mol
Exact Mass807.41
IUPAC Name1,4-diethylpiperidine;N-(1-ethylpiperidin-4-yl)-N-methyl-4-(3-nitrophenyl)imidazole-1-carboxamide;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate
SMILESCCC1CCN(CC)CC1.CCN1CCC(N(C)C(=O)n2cnc(-c3cccc([N+](=O)[O-])c3)c2)CC1.O=C(Oc1ccccc1)n1cnc(-c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H23N5O3.C16H11N3O4.C9H19N/c1-3-21-9-7-15(8-10-21)20(2)18(24)22-12-17(19-13-22)14-5-4-6-16(11-14)23(25)26;20-16(23-14-7-2-1-3-8-14)18-10-15(17-11-18)12-5-4-6-13(9-12)19(21)22;1-3-9-5-7-10(4-2)8-6-9/h4-6,11-13,15H,3,7-10H2,1-2H3;1-11H;9H,3-8H2,1-2H3
InChIKeyZQHUZHKILVMMKU-UHFFFAOYSA-N
XLogP8.48
TPSA175.01 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.95
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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

Tert-butyl 4-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate
CID 18536616
Tert-butyl 2-[4-(4-fluorophenyl)-5-[2-(4-methylphenoxy)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate
CID 18536623
Tert-butyl 2-[4-(4-fluorophenyl)-5-[2-(4-propan-2-ylphenoxy)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate
CID 18536642
Tert-butyl 4-(4-fluorophenyl)-2-piperidin-1-yl-5-[2-(4-propan-2-ylphenoxy)pyrimidin-4-yl]imidazole-1-carboxylate
CID 69944823
Tert-butyl 4-(4-fluorophenyl)-5-[2-(4-methylphenoxy)pyrimidin-4-yl]-2-piperidin-1-ylimidazole-1-carboxylate
CID 70010669
(4-nitrophenyl) 4-[[[(2R)-2-acetyloxypropanoyl]-[[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]piperidine-1-carboxylate
CID 90459133
(4-nitrophenyl) 4-[(R)-[[(2S)-2-acetyloxypropanoyl]-[[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]piperidine-1-carboxylate
CID 90459135
Tert-butyl 4-[4-(4-fluorophenyl)-5-[2-(4-methylphenoxy)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate
CID 155352427
(4-Nitrophenyl) 3-[1-(3-fluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 174606562
[4-[(5-Methyl-2-pyridinyl)methyl]phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate
CID 11750489
(4-Nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate
CID 56836347
[4-(Pyridin-2-ylmethyl)phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate
CID 57456067

Frequently Asked Questions

What is the IUPAC name of 1,4-diethylpiperidine;N-(1-ethylpiperidin-4-yl)-N-methyl-4-(3-nitrophenyl)imidazole-1-carboxamide;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate?
The IUPAC name of 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) is 1,4-diethylpiperidine;N-(1-ethylpiperidin-4-yl)-N-methyl-4-(3-nitrophenyl)imidazole-1-carboxamide;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate.
What is the SMILES notation for 1,4-diethylpiperidine;N-(1-ethylpiperidin-4-yl)-N-methyl-4-(3-nitrophenyl)imidazole-1-carboxamide;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate?
The canonical SMILES for 1,4-diethylpiperidine;N-(1-ethylpiperidin-4-yl)-N-methyl-4-(3-nitrophenyl)imidazole-1-carboxamide;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate is CCC1CCN(CC)CC1.CCN1CCC(N(C)C(=O)n2cnc(-c3cccc([N+](=O)[O-])c3)c2)CC1.O=C(Oc1ccccc1)n1cnc(-c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1,4-diethylpiperidine;N-(1-ethylpiperidin-4-yl)-N-methyl-4-(3-nitrophenyl)imidazole-1-carboxamide;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate?
The InChIKey is ZQHUZHKILVMMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3.C16H11N3O4.C9H19N/c1-3-21-9-7-15(8-10-21)20(2)18(24)22-12-17(19-13-22)14-5-4-6-16(11-14)23(25)26;20-16(23-14-7-2-1-3-8-14)18-10-15(17-11-18)12-5-4-6-13(9-12)19(21)22;1-3-9-5-7-10(4-2)8-6-9/h4-6,11-13,15H,3,7-10H2,1-2H3;1-11H;9H,3-8H2,1-2H3.
What are the key properties of 1,4-diethylpiperidine;N-(1-ethylpiperidin-4-yl)-N-methyl-4-(3-nitrophenyl)imidazole-1-carboxamide;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate?
1,4-diethylpiperidine;N-(1-ethylpiperidin-4-yl)-N-methyl-4-(3-nitrophenyl)imidazole-1-carboxamide;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate has a molecular weight of 807.95 g/mol, XLogP of 8.48, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethylpiperidine;N-(1-ethylpiperidin-4-yl)-N-methyl-4-(3-nitrophenyl)imidazole-1-carboxamide;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate is sourced from PubChem (CID 157051989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).