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

C23H31N3O2 — CID 11372458

IUPAC(2S)-2-amino-4-[(4-phenylmethoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one
SMILESN[C@@H](CCNCc1ccc(OCc2ccccc2)cc1)C(=O)N1CCCCC1
InChIInChI=1S/C23H31N3O2/c24-22(23(27)26-15-5-2-6-16-26)13-14-25-17-19-9-11-21(12-10-19)28-18-20-7-3-1-4-8-20/h1,3-4,7-12,22,25H,2,5-6,13-18,24H2/t22-/m0/s1
InChIKeyXMSUGULXHOJTAJ-QFIPXVFZSA-N
MW381.52 g/mol
LogP3.09
Rot. Bonds9

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

(2S)-2-amino-4-[(4-phenylmethoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one (PubChem CID 11372458) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is (2S)-2-amino-4-[(4-phenylmethoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-4-[(4-phenylmethoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one
PubChem CID11372458
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name(2S)-2-amino-4-[(4-phenylmethoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one
SMILESN[C@@H](CCNCc1ccc(OCc2ccccc2)cc1)C(=O)N1CCCCC1
InChIInChI=1S/C23H31N3O2/c24-22(23(27)26-15-5-2-6-16-26)13-14-25-17-19-9-11-21(12-10-19)28-18-20-7-3-1-4-8-20/h1,3-4,7-12,22,25H,2,5-6,13-18,24H2/t22-/m0/s1
InChIKeyXMSUGULXHOJTAJ-QFIPXVFZSA-N
XLogP3.09
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.09
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-phenylmethoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one?
The IUPAC name of (2S)-2-amino-4-[(4-phenylmethoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one (CID 11372458) is (2S)-2-amino-4-[(4-phenylmethoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-4-[(4-phenylmethoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one?
The canonical SMILES for (2S)-2-amino-4-[(4-phenylmethoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one is N[C@@H](CCNCc1ccc(OCc2ccccc2)cc1)C(=O)N1CCCCC1.
What is the InChIKey of (2S)-2-amino-4-[(4-phenylmethoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one?
The InChIKey is XMSUGULXHOJTAJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H31N3O2/c24-22(23(27)26-15-5-2-6-16-26)13-14-25-17-19-9-11-21(12-10-19)28-18-20-7-3-1-4-8-20/h1,3-4,7-12,22,25H,2,5-6,13-18,24H2/t22-/m0/s1.
What are the key properties of (2S)-2-amino-4-[(4-phenylmethoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one?
(2S)-2-amino-4-[(4-phenylmethoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one has a molecular weight of 381.52 g/mol, XLogP of 3.09, 9 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-phenylmethoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one is sourced from PubChem (CID 11372458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).