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

C17H26ClN3O — CID 10019118

IUPAC(2S)-2-amino-4-[(4-chlorophenyl)methyl-methylamino]-1-piperidin-1-ylbutan-1-one
SMILESCN(CC[C@H](N)C(=O)N1CCCCC1)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H26ClN3O/c1-20(13-14-5-7-15(18)8-6-14)12-9-16(19)17(22)21-10-3-2-4-11-21/h5-8,16H,2-4,9-13,19H2,1H3/t16-/m0/s1
InChIKeyURTZVTGXBHKFLU-INIZCTEOSA-N
MW323.87 g/mol
LogP2.50
Rot. Bonds6

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

(2S)-2-amino-4-[(4-chlorophenyl)methyl-methylamino]-1-piperidin-1-ylbutan-1-one (PubChem CID 10019118) has the molecular formula C17H26ClN3O and a molecular weight of 323.87 g/mol. Its IUPAC name is (2S)-2-amino-4-[(4-chlorophenyl)methyl-methylamino]-1-piperidin-1-ylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-4-[(4-chlorophenyl)methyl-methylamino]-1-piperidin-1-ylbutan-1-one
PubChem CID10019118
Molecular FormulaC17H26ClN3O
Molecular Weight323.87 g/mol
Exact Mass323.18
IUPAC Name(2S)-2-amino-4-[(4-chlorophenyl)methyl-methylamino]-1-piperidin-1-ylbutan-1-one
SMILESCN(CC[C@H](N)C(=O)N1CCCCC1)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H26ClN3O/c1-20(13-14-5-7-15(18)8-6-14)12-9-16(19)17(22)21-10-3-2-4-11-21/h5-8,16H,2-4,9-13,19H2,1H3/t16-/m0/s1
InChIKeyURTZVTGXBHKFLU-INIZCTEOSA-N
XLogP2.50
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.87
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[(4-chlorophenyl)methyl-methylamino]-1-piperidin-1-ylbutan-1-one?
The IUPAC name of (2S)-2-amino-4-[(4-chlorophenyl)methyl-methylamino]-1-piperidin-1-ylbutan-1-one (CID 10019118) is (2S)-2-amino-4-[(4-chlorophenyl)methyl-methylamino]-1-piperidin-1-ylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-4-[(4-chlorophenyl)methyl-methylamino]-1-piperidin-1-ylbutan-1-one?
The canonical SMILES for (2S)-2-amino-4-[(4-chlorophenyl)methyl-methylamino]-1-piperidin-1-ylbutan-1-one is CN(CC[C@H](N)C(=O)N1CCCCC1)Cc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-amino-4-[(4-chlorophenyl)methyl-methylamino]-1-piperidin-1-ylbutan-1-one?
The InChIKey is URTZVTGXBHKFLU-INIZCTEOSA-N. The full InChI is InChI=1S/C17H26ClN3O/c1-20(13-14-5-7-15(18)8-6-14)12-9-16(19)17(22)21-10-3-2-4-11-21/h5-8,16H,2-4,9-13,19H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-2-amino-4-[(4-chlorophenyl)methyl-methylamino]-1-piperidin-1-ylbutan-1-one?
(2S)-2-amino-4-[(4-chlorophenyl)methyl-methylamino]-1-piperidin-1-ylbutan-1-one has a molecular weight of 323.87 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[(4-chlorophenyl)methyl-methylamino]-1-piperidin-1-ylbutan-1-one is sourced from PubChem (CID 10019118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).