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

C50H56N10O3 — CID 157347239

IUPAC1-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
SMILESCN(C(=O)n1cnc(-c2cccnc2)c1)C1CCN(Cc2ccccc2)CC1.CNC1CCN(Cc2ccccc2)CC1.O=C(Oc1ccccc1)n1cnc(-c2cccnc2)c1
InChIInChI=1S/C22H25N5O.C15H11N3O2.C13H20N2/c1-25(20-9-12-26(13-10-20)15-18-6-3-2-4-7-18)22(28)27-16-21(24-17-27)19-8-5-11-23-14-19;19-15(20-13-6-2-1-3-7-13)18-10-14(17-11-18)12-5-4-8-16-9-12;1-14-13-7-9-15(10-8-13)11-12-5-3-2-4-6-12/h2-8,11,14,16-17,20H,9-10,12-13,15H2,1H3;1-11H;2-6,13-14H,7-11H2,1H3
InChIKeyBHCPFMXPQAKBLK-UHFFFAOYSA-N
MW845.07 g/mol
LogP8.37
Rot. Bonds9

About 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

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 (PubChem CID 157347239) has the molecular formula C50H56N10O3 and a molecular weight of 845.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID157347239
Molecular FormulaC50H56N10O3
Molecular Weight845.07 g/mol
Exact Mass844.45
IUPAC Name1-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
SMILESCN(C(=O)n1cnc(-c2cccnc2)c1)C1CCN(Cc2ccccc2)CC1.CNC1CCN(Cc2ccccc2)CC1.O=C(Oc1ccccc1)n1cnc(-c2cccnc2)c1
InChIInChI=1S/C22H25N5O.C15H11N3O2.C13H20N2/c1-25(20-9-12-26(13-10-20)15-18-6-3-2-4-7-18)22(28)27-16-21(24-17-27)19-8-5-11-23-14-19;19-15(20-13-6-2-1-3-7-13)18-10-14(17-11-18)12-5-4-8-16-9-12;1-14-13-7-9-15(10-8-13)11-12-5-3-2-4-6-12/h2-8,11,14,16-17,20H,9-10,12-13,15H2,1H3;1-11H;2-6,13-14H,7-11H2,1H3
InChIKeyBHCPFMXPQAKBLK-UHFFFAOYSA-N
XLogP8.37
TPSA126.54 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.07
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

2-Phenoxy-4-[1-(piperidine-4-yl)-4-(4-fluorophenyl)-5-imidazolyl]pyrimidine
CID 15872388
phenyl 3-(1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylamino)ethyl)piperidine-1-carboxylate
CID 18332663
4-[5-(4-Iodophenyl)-3-piperidin-4-ylimidazol-4-yl]-2-phenoxypyrimidine
CID 155352364
phenyl N-[1-(5,6-diphenylpyrazin-2-yl)piperidin-4-yl]carbamate
CID 162718220
3-[2-(4-Methoxyphenyl)-3H-imidazo[4,5-B]pyridin-3-YL]-N-phenylpyrrolidine-1-carboxamide
CID 87050871
N-Benzyl-3-[2-(4-methoxyphenyl)-3H-imidazo[4,5-B]pyridin-3-YL]pyrrolidine-1-carboxamide
CID 87050886
N-[3-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxyphenyl]piperidine-1-carboxamide
CID 12970125
N-[3-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxyphenyl]piperazine-1-carboxamide
CID 15887021
4-[2-(4-Fluorophenoxy)-5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyridine
CID 17894968
4-[5-(4-Fluorophenyl)-2-(4-methoxyphenoxy)-3-piperidin-4-ylimidazol-4-yl]pyridine
CID 17894972
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C(=O)n1cnc(-c2cccnc2)c1)C1CCN(Cc2ccccc2)CC1.CNC1CCN(Cc2ccccc2)CC1.O=C(Oc1ccccc1)n1cnc(-c2cccnc2)c1.
What is the InChIKey of 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?
The InChIKey is BHCPFMXPQAKBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O.C15H11N3O2.C13H20N2/c1-25(20-9-12-26(13-10-20)15-18-6-3-2-4-7-18)22(28)27-16-21(24-17-27)19-8-5-11-23-14-19;19-15(20-13-6-2-1-3-7-13)18-10-14(17-11-18)12-5-4-8-16-9-12;1-14-13-7-9-15(10-8-13)11-12-5-3-2-4-6-12/h2-8,11,14,16-17,20H,9-10,12-13,15H2,1H3;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-pyridin-3-ylimidazole-1-carboxamide;phenyl 4-pyridin-3-ylimidazole-1-carboxylate?
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 has a molecular weight of 845.07 g/mol, XLogP of 8.37, 9 rotatable bonds, 1 hydrogen bond donors, and 12 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-pyridin-3-ylimidazole-1-carboxamide;phenyl 4-pyridin-3-ylimidazole-1-carboxylate is sourced from PubChem (CID 157347239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).