1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-N-methyl-4-(4-nitrophenyl)imidazole-1-carboxamide;phenyl 4-(4-nitrophenyl)imidazole-1-carboxylate

C52H56N10O7 — CID 158506182

IUPAC1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-N-methyl-4-(4-nitrophenyl)imidazole-1-carboxamide;phenyl 4-(4-nitrophenyl)imidazole-1-carboxylate
SMILESCN(C(=O)n1cnc(-c2ccc([N+](=O)[O-])cc2)c1)C1CCN(Cc2ccccc2)CC1.CNC1CCN(Cc2ccccc2)CC1.O=C(Oc1ccccc1)n1cnc(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C23H25N5O3.C16H11N3O4.C13H20N2/c1-25(20-11-13-26(14-12-20)15-18-5-3-2-4-6-18)23(29)27-16-22(24-17-27)19-7-9-21(10-8-19)28(30)31;20-16(23-14-4-2-1-3-5-14)18-10-15(17-11-18)12-6-8-13(9-7-12)19(21)22;1-14-13-7-9-15(10-8-13)11-12-5-3-2-4-6-12/h2-10,16-17,20H,11-15H2,1H3;1-11H;2-6,13-14H,7-11H2,1H3
InChIKeyHKMKRIONBIDYRU-UHFFFAOYSA-N
MW933.08 g/mol
LogP9.40
Rot. Bonds11

About 1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-N-methyl-4-(4-nitrophenyl)imidazole-1-carboxamide;phenyl 4-(4-nitrophenyl)imidazole-1-carboxylate

1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-N-methyl-4-(4-nitrophenyl)imidazole-1-carboxamide;phenyl 4-(4-nitrophenyl)imidazole-1-carboxylate (PubChem CID 158506182) has the molecular formula C52H56N10O7 and a molecular weight of 933.08 g/mol. Its IUPAC name is 1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-N-methyl-4-(4-nitrophenyl)imidazole-1-carboxamide;phenyl 4-(4-nitrophenyl)imidazole-1-carboxylate.

Molecular Properties

Compound Name1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-N-methyl-4-(4-nitrophenyl)imidazole-1-carboxamide;phenyl 4-(4-nitrophenyl)imidazole-1-carboxylate
PubChem CID158506182
Molecular FormulaC52H56N10O7
Molecular Weight933.08 g/mol
Exact Mass932.43
IUPAC Name1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-N-methyl-4-(4-nitrophenyl)imidazole-1-carboxamide;phenyl 4-(4-nitrophenyl)imidazole-1-carboxylate
SMILESCN(C(=O)n1cnc(-c2ccc([N+](=O)[O-])cc2)c1)C1CCN(Cc2ccccc2)CC1.CNC1CCN(Cc2ccccc2)CC1.O=C(Oc1ccccc1)n1cnc(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C23H25N5O3.C16H11N3O4.C13H20N2/c1-25(20-11-13-26(14-12-20)15-18-5-3-2-4-6-18)23(29)27-16-22(24-17-27)19-7-9-21(10-8-19)28(30)31;20-16(23-14-4-2-1-3-5-14)18-10-15(17-11-18)12-6-8-13(9-7-12)19(21)22;1-14-13-7-9-15(10-8-13)11-12-5-3-2-4-6-12/h2-10,16-17,20H,11-15H2,1H3;1-11H;2-6,13-14H,7-11H2,1H3
InChIKeyHKMKRIONBIDYRU-UHFFFAOYSA-N
XLogP9.40
TPSA187.04 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.08
LogP ≤ 59.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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

(4-nitrophenyl) N-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]carbamate
CID 67519160
[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
CID 87882810
2-[1-(1-(4-Nitrophenyl)oxycarbonylpiperidin-3-yl)-ethylamino]-4-[benzimidazol-1-yl]pyrimidine
CID 18332639
phenyl 2-[4-(2-ethyl-4-phenyl-1H-imidazol-1-yl)phenyl]ethylcarbamate
CID 22291379
phenyl 2-{4-[2-ethyl-4-(2-pyridinyl)-1H-imidazol-1-yl]phenyl}ethylcarbamate
CID 22291387
tert-butyl N-methyl-N-[3-[4-[(4-nitrophenoxy)carbonylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]carbamate
CID 58818958
(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
Phenyl 4-[4-(dimethylamino)-3-nitrophenyl]imidazole-1-carboxylate
CID 89566055
Phenyl 4-(4-nitrophenyl)imidazole-1-carboxylate
CID 89566057
N-(1-(4-methoxyphenyl)piperidin-4-yl)-N-methyl-4-(3-nitrophenyl)-1H-imidazole-1-carboxamide
CID 117847487
N-(1-(3-methoxybenzyl)piperidin-4-yl)-N-methyl-4-(3-nitrophenyl)-1H-imidazole-1-carboxamide
CID 117847737
(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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-N-methyl-4-(4-nitrophenyl)imidazole-1-carboxamide;phenyl 4-(4-nitrophenyl)imidazole-1-carboxylate?
The IUPAC name of 1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-N-methyl-4-(4-nitrophenyl)imidazole-1-carboxamide;phenyl 4-(4-nitrophenyl)imidazole-1-carboxylate (CID 158506182) is 1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-N-methyl-4-(4-nitrophenyl)imidazole-1-carboxamide;phenyl 4-(4-nitrophenyl)imidazole-1-carboxylate.
What is the SMILES notation for 1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-N-methyl-4-(4-nitrophenyl)imidazole-1-carboxamide;phenyl 4-(4-nitrophenyl)imidazole-1-carboxylate?
The canonical SMILES for 1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-N-methyl-4-(4-nitrophenyl)imidazole-1-carboxamide;phenyl 4-(4-nitrophenyl)imidazole-1-carboxylate is CN(C(=O)n1cnc(-c2ccc([N+](=O)[O-])cc2)c1)C1CCN(Cc2ccccc2)CC1.CNC1CCN(Cc2ccccc2)CC1.O=C(Oc1ccccc1)n1cnc(-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-N-methyl-4-(4-nitrophenyl)imidazole-1-carboxamide;phenyl 4-(4-nitrophenyl)imidazole-1-carboxylate?
The InChIKey is HKMKRIONBIDYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3.C16H11N3O4.C13H20N2/c1-25(20-11-13-26(14-12-20)15-18-5-3-2-4-6-18)23(29)27-16-22(24-17-27)19-7-9-21(10-8-19)28(30)31;20-16(23-14-4-2-1-3-5-14)18-10-15(17-11-18)12-6-8-13(9-7-12)19(21)22;1-14-13-7-9-15(10-8-13)11-12-5-3-2-4-6-12/h2-10,16-17,20H,11-15H2,1H3;1-11H;2-6,13-14H,7-11H2,1H3.
What are the key properties of 1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-N-methyl-4-(4-nitrophenyl)imidazole-1-carboxamide;phenyl 4-(4-nitrophenyl)imidazole-1-carboxylate?
1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-N-methyl-4-(4-nitrophenyl)imidazole-1-carboxamide;phenyl 4-(4-nitrophenyl)imidazole-1-carboxylate has a molecular weight of 933.08 g/mol, XLogP of 9.40, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-N-methyl-4-(4-nitrophenyl)imidazole-1-carboxamide;phenyl 4-(4-nitrophenyl)imidazole-1-carboxylate is sourced from PubChem (CID 158506182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).