1-[(2-butyl-1H-imidazol-5-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine

C21H32N4O2 — CID 45246172

IUPAC1-[(2-butyl-1H-imidazol-5-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine
SMILESCCCCc1ncc(CN2CCCC(Nc3ccc(OC)c(OC)c3)C2)[nH]1
InChIInChI=1S/C21H32N4O2/c1-4-5-8-21-22-13-18(24-21)15-25-11-6-7-17(14-25)23-16-9-10-19(26-2)20(12-16)27-3/h9-10,12-13,17,23H,4-8,11,14-15H2,1-3H3,(H,22,24)
InChIKeyQXDIKAFPKJQBHY-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.85
Rot. Bonds9

About 1-[(2-butyl-1H-imidazol-5-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine

1-[(2-butyl-1H-imidazol-5-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine (PubChem CID 45246172) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 1-[(2-butyl-1H-imidazol-5-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine.

Molecular Properties

Compound Name1-[(2-butyl-1H-imidazol-5-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine
PubChem CID45246172
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name1-[(2-butyl-1H-imidazol-5-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine
SMILESCCCCc1ncc(CN2CCCC(Nc3ccc(OC)c(OC)c3)C2)[nH]1
InChIInChI=1S/C21H32N4O2/c1-4-5-8-21-22-13-18(24-21)15-25-11-6-7-17(14-25)23-16-9-10-19(26-2)20(12-16)27-3/h9-10,12-13,17,23H,4-8,11,14-15H2,1-3H3,(H,22,24)
InChIKeyQXDIKAFPKJQBHY-UHFFFAOYSA-N
XLogP3.85
TPSA62.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-butyl-1H-imidazol-5-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine?
The IUPAC name of 1-[(2-butyl-1H-imidazol-5-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine (CID 45246172) is 1-[(2-butyl-1H-imidazol-5-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine.
What is the SMILES notation for 1-[(2-butyl-1H-imidazol-5-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine?
The canonical SMILES for 1-[(2-butyl-1H-imidazol-5-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine is CCCCc1ncc(CN2CCCC(Nc3ccc(OC)c(OC)c3)C2)[nH]1.
What is the InChIKey of 1-[(2-butyl-1H-imidazol-5-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine?
The InChIKey is QXDIKAFPKJQBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-4-5-8-21-22-13-18(24-21)15-25-11-6-7-17(14-25)23-16-9-10-19(26-2)20(12-16)27-3/h9-10,12-13,17,23H,4-8,11,14-15H2,1-3H3,(H,22,24).
What are the key properties of 1-[(2-butyl-1H-imidazol-5-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine?
1-[(2-butyl-1H-imidazol-5-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine has a molecular weight of 372.51 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-butyl-1H-imidazol-5-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine is sourced from PubChem (CID 45246172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).