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

C21H32N4O2 — CID 26393246

IUPAC(3R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine
SMILESCCCCc1ncc(CN2CCC[C@@H](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)/t17-/m1/s1
InChIKeyQXDIKAFPKJQBHY-QGZVFWFLSA-N
MW372.51 g/mol
LogP3.85
Rot. Bonds9

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

(3R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine (PubChem CID 26393246) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is (3R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine.

Molecular Properties

Compound Name(3R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine
PubChem CID26393246
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name(3R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine
SMILESCCCCc1ncc(CN2CCC[C@@H](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)/t17-/m1/s1
InChIKeyQXDIKAFPKJQBHY-QGZVFWFLSA-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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Related Compounds

1-[(2-butyl-1H-imidazol-5-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine
CID 45246172
(3R)-N-(3,4-difluorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-amine
CID 25370484
1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(1H-pyrazol-5-ylmethyl)piperidine
CID 110106399
2-[(3S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-3-yl]-1,3-thiazole
CID 124956944
N-benzyl-1-[(2-butyl-1H-imidazol-5-yl)methyl]-N-methylpiperidin-3-amine
CID 45228125
(4R,5S)-7-[(2-butyl-1H-imidazol-5-yl)methyl]-4-methoxy-7-azaspiro[4.5]decane
CID 165427310
N-[[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-3-yl]methyl]-5-methylpyrazine-2-carboxamide
CID 131929434
1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-N-(4-fluorophenyl)piperidin-3-amine
CID 45242776
5-methoxy-2-[[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]methyl]-1H-pyridin-4-one
CID 95715011
(3R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-cyclopropylpyrrolidin-3-amine
CID 72862184
1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(2-methoxyphenyl)-2-methylpiperazine
CID 56909683
N-cyclopentyl-3-ethoxy-4-methoxyaniline
CID 43729865

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine?
The IUPAC name of (3R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine (CID 26393246) is (3R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine.
What is the SMILES notation for (3R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine?
The canonical SMILES for (3R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine is CCCCc1ncc(CN2CCC[C@@H](Nc3ccc(OC)c(OC)c3)C2)[nH]1.
What is the InChIKey of (3R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine?
The InChIKey is QXDIKAFPKJQBHY-QGZVFWFLSA-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)/t17-/m1/s1.
What are the key properties of (3R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine?
(3R)-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 (3R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine is sourced from PubChem (CID 26393246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).