2-amino-4-[(2-methoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one

C17H27N3O2 — CID 85416870

IUPAC2-amino-4-[(2-methoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one
SMILESCOc1ccccc1CNCCC(N)C(=O)N1CCCCC1
InChIInChI=1S/C17H27N3O2/c1-22-16-8-4-3-7-14(16)13-19-10-9-15(18)17(21)20-11-5-2-6-12-20/h3-4,7-8,15,19H,2,5-6,9-13,18H2,1H3
InChIKeyAJJVIUYYFGQMDQ-UHFFFAOYSA-N
MW305.42 g/mol
LogP1.51
Rot. Bonds7

About 2-amino-4-[(2-methoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one

2-amino-4-[(2-methoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one (PubChem CID 85416870) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-amino-4-[(2-methoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one.

Molecular Properties

Compound Name2-amino-4-[(2-methoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one
PubChem CID85416870
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name2-amino-4-[(2-methoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one
SMILESCOc1ccccc1CNCCC(N)C(=O)N1CCCCC1
InChIInChI=1S/C17H27N3O2/c1-22-16-8-4-3-7-14(16)13-19-10-9-15(18)17(21)20-11-5-2-6-12-20/h3-4,7-8,15,19H,2,5-6,9-13,18H2,1H3
InChIKeyAJJVIUYYFGQMDQ-UHFFFAOYSA-N
XLogP1.51
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(azepan-1-yl)-2-[(2-methoxyphenyl)methylamino]ethanone
CID 28570429
2-[(2-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 28570278
N-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 38150329
1-(azepan-1-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone
CID 109000634
N-[(2-methoxyphenyl)methyl]-2-oxo-2-piperidin-1-ylacetamide
CID 108517303
4-(azepane-1-carbonyl)-N-[(2-methoxyphenyl)methyl]benzamide
CID 109047377
1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride
CID 163355667
1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]urea
CID 52810254
2-[(2-hydroxy-3-methoxyphenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 60931889
1-(2-amino-4-methylpentanoyl)-N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide
CID 3727242
1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride
CID 52994066
1-[(2-methoxyphenyl)methylamino]pentan-3-ol
CID 115703090

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2-methoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one?
The IUPAC name of 2-amino-4-[(2-methoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one (CID 85416870) is 2-amino-4-[(2-methoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one.
What is the SMILES notation for 2-amino-4-[(2-methoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one?
The canonical SMILES for 2-amino-4-[(2-methoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one is COc1ccccc1CNCCC(N)C(=O)N1CCCCC1.
What is the InChIKey of 2-amino-4-[(2-methoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one?
The InChIKey is AJJVIUYYFGQMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-22-16-8-4-3-7-14(16)13-19-10-9-15(18)17(21)20-11-5-2-6-12-20/h3-4,7-8,15,19H,2,5-6,9-13,18H2,1H3.
What are the key properties of 2-amino-4-[(2-methoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one?
2-amino-4-[(2-methoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one has a molecular weight of 305.42 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(2-methoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one is sourced from PubChem (CID 85416870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).