(2S)-2-amino-4-(2-phenylethylamino)-1-piperidin-1-ylbutan-1-one

C17H27N3O — CID 11437726

IUPAC(2S)-2-amino-4-(2-phenylethylamino)-1-piperidin-1-ylbutan-1-one
SMILESN[C@@H](CCNCCc1ccccc1)C(=O)N1CCCCC1
InChIInChI=1S/C17H27N3O/c18-16(17(21)20-13-5-2-6-14-20)10-12-19-11-9-15-7-3-1-4-8-15/h1,3-4,7-8,16,19H,2,5-6,9-14,18H2/t16-/m0/s1
InChIKeyIBTAXYVNRCMERJ-INIZCTEOSA-N
MW289.42 g/mol
LogP1.55
Rot. Bonds7

About (2S)-2-amino-4-(2-phenylethylamino)-1-piperidin-1-ylbutan-1-one

(2S)-2-amino-4-(2-phenylethylamino)-1-piperidin-1-ylbutan-1-one (PubChem CID 11437726) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is (2S)-2-amino-4-(2-phenylethylamino)-1-piperidin-1-ylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-4-(2-phenylethylamino)-1-piperidin-1-ylbutan-1-one
PubChem CID11437726
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name(2S)-2-amino-4-(2-phenylethylamino)-1-piperidin-1-ylbutan-1-one
SMILESN[C@@H](CCNCCc1ccccc1)C(=O)N1CCCCC1
InChIInChI=1S/C17H27N3O/c18-16(17(21)20-13-5-2-6-14-20)10-12-19-11-9-15-7-3-1-4-8-15/h1,3-4,7-8,16,19H,2,5-6,9-14,18H2/t16-/m0/s1
InChIKeyIBTAXYVNRCMERJ-INIZCTEOSA-N
XLogP1.55
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-phenylethylamino)-1-piperidin-1-ylbutan-1-one?
The IUPAC name of (2S)-2-amino-4-(2-phenylethylamino)-1-piperidin-1-ylbutan-1-one (CID 11437726) is (2S)-2-amino-4-(2-phenylethylamino)-1-piperidin-1-ylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-4-(2-phenylethylamino)-1-piperidin-1-ylbutan-1-one?
The canonical SMILES for (2S)-2-amino-4-(2-phenylethylamino)-1-piperidin-1-ylbutan-1-one is N[C@@H](CCNCCc1ccccc1)C(=O)N1CCCCC1.
What is the InChIKey of (2S)-2-amino-4-(2-phenylethylamino)-1-piperidin-1-ylbutan-1-one?
The InChIKey is IBTAXYVNRCMERJ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H27N3O/c18-16(17(21)20-13-5-2-6-14-20)10-12-19-11-9-15-7-3-1-4-8-15/h1,3-4,7-8,16,19H,2,5-6,9-14,18H2/t16-/m0/s1.
What are the key properties of (2S)-2-amino-4-(2-phenylethylamino)-1-piperidin-1-ylbutan-1-one?
(2S)-2-amino-4-(2-phenylethylamino)-1-piperidin-1-ylbutan-1-one has a molecular weight of 289.42 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(2-phenylethylamino)-1-piperidin-1-ylbutan-1-one is sourced from PubChem (CID 11437726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).