(2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(4-methylpiperidin-1-yl)butan-1-one

C17H26ClN3O — CID 10403949

IUPAC(2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(4-methylpiperidin-1-yl)butan-1-one
SMILESCC1CCN(C(=O)[C@@H](N)CCNCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H26ClN3O/c1-13-7-10-21(11-8-13)17(22)16(19)6-9-20-12-14-2-4-15(18)5-3-14/h2-5,13,16,20H,6-12,19H2,1H3/t16-/m0/s1
InChIKeyAEKARRVRNOFTQD-INIZCTEOSA-N
MW323.87 g/mol
LogP2.41
Rot. Bonds6

About (2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(4-methylpiperidin-1-yl)butan-1-one

(2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(4-methylpiperidin-1-yl)butan-1-one (PubChem CID 10403949) has the molecular formula C17H26ClN3O and a molecular weight of 323.87 g/mol. Its IUPAC name is (2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(4-methylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(4-methylpiperidin-1-yl)butan-1-one
PubChem CID10403949
Molecular FormulaC17H26ClN3O
Molecular Weight323.87 g/mol
Exact Mass323.18
IUPAC Name(2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(4-methylpiperidin-1-yl)butan-1-one
SMILESCC1CCN(C(=O)[C@@H](N)CCNCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H26ClN3O/c1-13-7-10-21(11-8-13)17(22)16(19)6-9-20-12-14-2-4-15(18)5-3-14/h2-5,13,16,20H,6-12,19H2,1H3/t16-/m0/s1
InChIKeyAEKARRVRNOFTQD-INIZCTEOSA-N
XLogP2.41
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.87
LogP ≤ 52.41
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-[(4-chlorophenyl)methylamino]-1-(4-methylpiperidin-1-yl)butan-1-one?
The IUPAC name of (2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(4-methylpiperidin-1-yl)butan-1-one (CID 10403949) is (2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(4-methylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for (2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(4-methylpiperidin-1-yl)butan-1-one?
The canonical SMILES for (2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(4-methylpiperidin-1-yl)butan-1-one is CC1CCN(C(=O)[C@@H](N)CCNCc2ccc(Cl)cc2)CC1.
What is the InChIKey of (2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(4-methylpiperidin-1-yl)butan-1-one?
The InChIKey is AEKARRVRNOFTQD-INIZCTEOSA-N. The full InChI is InChI=1S/C17H26ClN3O/c1-13-7-10-21(11-8-13)17(22)16(19)6-9-20-12-14-2-4-15(18)5-3-14/h2-5,13,16,20H,6-12,19H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(4-methylpiperidin-1-yl)butan-1-one?
(2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(4-methylpiperidin-1-yl)butan-1-one has a molecular weight of 323.87 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(4-methylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 10403949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).