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

C17H27N3O2 — CID 11255193

IUPAC(2S)-2-amino-4-[(4-methoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one
SMILESCOc1ccc(CNCC[C@H](N)C(=O)N2CCCCC2)cc1
InChIInChI=1S/C17H27N3O2/c1-22-15-7-5-14(6-8-15)13-19-10-9-16(18)17(21)20-11-3-2-4-12-20/h5-8,16,19H,2-4,9-13,18H2,1H3/t16-/m0/s1
InChIKeyBKNKLTILZBHHJE-INIZCTEOSA-N
MW305.42 g/mol
LogP1.51
Rot. Bonds7

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

(2S)-2-amino-4-[(4-methoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one (PubChem CID 11255193) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is (2S)-2-amino-4-[(4-methoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-4-[(4-methoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one
PubChem CID11255193
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name(2S)-2-amino-4-[(4-methoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one
SMILESCOc1ccc(CNCC[C@H](N)C(=O)N2CCCCC2)cc1
InChIInChI=1S/C17H27N3O2/c1-22-15-7-5-14(6-8-15)13-19-10-9-16(18)17(21)20-11-3-2-4-12-20/h5-8,16,19H,2-4,9-13,18H2,1H3/t16-/m0/s1
InChIKeyBKNKLTILZBHHJE-INIZCTEOSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[(4-methoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one?
The IUPAC name of (2S)-2-amino-4-[(4-methoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one (CID 11255193) is (2S)-2-amino-4-[(4-methoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-4-[(4-methoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one?
The canonical SMILES for (2S)-2-amino-4-[(4-methoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one is COc1ccc(CNCC[C@H](N)C(=O)N2CCCCC2)cc1.
What is the InChIKey of (2S)-2-amino-4-[(4-methoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one?
The InChIKey is BKNKLTILZBHHJE-INIZCTEOSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-22-15-7-5-14(6-8-15)13-19-10-9-16(18)17(21)20-11-3-2-4-12-20/h5-8,16,19H,2-4,9-13,18H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-2-amino-4-[(4-methoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one?
(2S)-2-amino-4-[(4-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 (2S)-2-amino-4-[(4-methoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one is sourced from PubChem (CID 11255193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).