N-(1-benzylpiperidin-4-yl)-4-[3-(diaminomethylideneamino)-4-methoxyphenyl]-N-methylimidazole-1-carboxamide

C25H31N7O2 — CID 66682012

IUPACN-(1-benzylpiperidin-4-yl)-4-[3-(diaminomethylideneamino)-4-methoxyphenyl]-N-methylimidazole-1-carboxamide
SMILESCOc1ccc(-c2cn(C(=O)N(C)C3CCN(Cc4ccccc4)CC3)cn2)cc1N=C(N)N
InChIInChI=1S/C25H31N7O2/c1-30(20-10-12-31(13-11-20)15-18-6-4-3-5-7-18)25(33)32-16-22(28-17-32)19-8-9-23(34-2)21(14-19)29-24(26)27/h3-9,14,16-17,20H,10-13,15H2,1-2H3,(H4,26,27,29)
InChIKeyZVFVUJPRLRQGSE-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.03
Rot. Bonds6

About N-(1-benzylpiperidin-4-yl)-4-[3-(diaminomethylideneamino)-4-methoxyphenyl]-N-methylimidazole-1-carboxamide

N-(1-benzylpiperidin-4-yl)-4-[3-(diaminomethylideneamino)-4-methoxyphenyl]-N-methylimidazole-1-carboxamide (PubChem CID 66682012) has the molecular formula C25H31N7O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-4-[3-(diaminomethylideneamino)-4-methoxyphenyl]-N-methylimidazole-1-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-4-[3-(diaminomethylideneamino)-4-methoxyphenyl]-N-methylimidazole-1-carboxamide
PubChem CID66682012
Molecular FormulaC25H31N7O2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC NameN-(1-benzylpiperidin-4-yl)-4-[3-(diaminomethylideneamino)-4-methoxyphenyl]-N-methylimidazole-1-carboxamide
SMILESCOc1ccc(-c2cn(C(=O)N(C)C3CCN(Cc4ccccc4)CC3)cn2)cc1N=C(N)N
InChIInChI=1S/C25H31N7O2/c1-30(20-10-12-31(13-11-20)15-18-6-4-3-5-7-18)25(33)32-16-22(28-17-32)19-8-9-23(34-2)21(14-19)29-24(26)27/h3-9,14,16-17,20H,10-13,15H2,1-2H3,(H4,26,27,29)
InChIKeyZVFVUJPRLRQGSE-UHFFFAOYSA-N
XLogP3.03
TPSA115.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-4-[3-(diaminomethylideneamino)-4-methoxyphenyl]-N-methylimidazole-1-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-4-[3-(diaminomethylideneamino)-4-methoxyphenyl]-N-methylimidazole-1-carboxamide (CID 66682012) is N-(1-benzylpiperidin-4-yl)-4-[3-(diaminomethylideneamino)-4-methoxyphenyl]-N-methylimidazole-1-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-4-[3-(diaminomethylideneamino)-4-methoxyphenyl]-N-methylimidazole-1-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-4-[3-(diaminomethylideneamino)-4-methoxyphenyl]-N-methylimidazole-1-carboxamide is COc1ccc(-c2cn(C(=O)N(C)C3CCN(Cc4ccccc4)CC3)cn2)cc1N=C(N)N.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-4-[3-(diaminomethylideneamino)-4-methoxyphenyl]-N-methylimidazole-1-carboxamide?
The InChIKey is ZVFVUJPRLRQGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2/c1-30(20-10-12-31(13-11-20)15-18-6-4-3-5-7-18)25(33)32-16-22(28-17-32)19-8-9-23(34-2)21(14-19)29-24(26)27/h3-9,14,16-17,20H,10-13,15H2,1-2H3,(H4,26,27,29).
What are the key properties of N-(1-benzylpiperidin-4-yl)-4-[3-(diaminomethylideneamino)-4-methoxyphenyl]-N-methylimidazole-1-carboxamide?
N-(1-benzylpiperidin-4-yl)-4-[3-(diaminomethylideneamino)-4-methoxyphenyl]-N-methylimidazole-1-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-4-[3-(diaminomethylideneamino)-4-methoxyphenyl]-N-methylimidazole-1-carboxamide is sourced from PubChem (CID 66682012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).