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

C17H26ClN3O — CID 11472776

IUPAC(2S)-4-[(4-chlorophenyl)methylamino]-2-(methylamino)-1-piperidin-1-ylbutan-1-one
SMILESCN[C@@H](CCNCc1ccc(Cl)cc1)C(=O)N1CCCCC1
InChIInChI=1S/C17H26ClN3O/c1-19-16(17(22)21-11-3-2-4-12-21)9-10-20-13-14-5-7-15(18)8-6-14/h5-8,16,19-20H,2-4,9-13H2,1H3/t16-/m0/s1
InChIKeyHXNFGUJHXGRFAY-INIZCTEOSA-N
MW323.87 g/mol
LogP2.42
Rot. Bonds7

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

(2S)-4-[(4-chlorophenyl)methylamino]-2-(methylamino)-1-piperidin-1-ylbutan-1-one (PubChem CID 11472776) has the molecular formula C17H26ClN3O and a molecular weight of 323.87 g/mol. Its IUPAC name is (2S)-4-[(4-chlorophenyl)methylamino]-2-(methylamino)-1-piperidin-1-ylbutan-1-one.

Molecular Properties

Compound Name(2S)-4-[(4-chlorophenyl)methylamino]-2-(methylamino)-1-piperidin-1-ylbutan-1-one
PubChem CID11472776
Molecular FormulaC17H26ClN3O
Molecular Weight323.87 g/mol
Exact Mass323.18
IUPAC Name(2S)-4-[(4-chlorophenyl)methylamino]-2-(methylamino)-1-piperidin-1-ylbutan-1-one
SMILESCN[C@@H](CCNCc1ccc(Cl)cc1)C(=O)N1CCCCC1
InChIInChI=1S/C17H26ClN3O/c1-19-16(17(22)21-11-3-2-4-12-21)9-10-20-13-14-5-7-15(18)8-6-14/h5-8,16,19-20H,2-4,9-13H2,1H3/t16-/m0/s1
InChIKeyHXNFGUJHXGRFAY-INIZCTEOSA-N
XLogP2.42
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.87
LogP ≤ 52.42
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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Related Compounds

Ono-1603
CID 9797271
1-Benzyl-4-(isopropylamino)piperidine-4-carboxamide
CID 70573
Uamc00039
CID 11232124
1-Benzyl-4-(methylamino)piperidine-4-carboxamide
CID 96411
1-Benzyl-4-(propylamino)piperidine-4-carboxamide
CID 70574
Gsk1370319A
CID 67461788
2-(S)-Amino-4-(2-chloro-benzylamino)-1-piperidin-1-yl-butan-1-one
CID 11232123
4-chloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 744756
N-[2-(4-chlorophenyl)ethyl]-N'-isopropylethanediamide
CID 2290457
1-Benzyl-4-(ethylamino)piperidine-4-carboxamide
CID 70567
1-Benzyl-4-(cyclohexylamino)piperidine-4-carboxamide
CID 70584
1-(4-Chlorobenzoyl)piperazine
CID 4101484

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(4-chlorophenyl)methylamino]-2-(methylamino)-1-piperidin-1-ylbutan-1-one?
The IUPAC name of (2S)-4-[(4-chlorophenyl)methylamino]-2-(methylamino)-1-piperidin-1-ylbutan-1-one (CID 11472776) is (2S)-4-[(4-chlorophenyl)methylamino]-2-(methylamino)-1-piperidin-1-ylbutan-1-one.
What is the SMILES notation for (2S)-4-[(4-chlorophenyl)methylamino]-2-(methylamino)-1-piperidin-1-ylbutan-1-one?
The canonical SMILES for (2S)-4-[(4-chlorophenyl)methylamino]-2-(methylamino)-1-piperidin-1-ylbutan-1-one is CN[C@@H](CCNCc1ccc(Cl)cc1)C(=O)N1CCCCC1.
What is the InChIKey of (2S)-4-[(4-chlorophenyl)methylamino]-2-(methylamino)-1-piperidin-1-ylbutan-1-one?
The InChIKey is HXNFGUJHXGRFAY-INIZCTEOSA-N. The full InChI is InChI=1S/C17H26ClN3O/c1-19-16(17(22)21-11-3-2-4-12-21)9-10-20-13-14-5-7-15(18)8-6-14/h5-8,16,19-20H,2-4,9-13H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-4-[(4-chlorophenyl)methylamino]-2-(methylamino)-1-piperidin-1-ylbutan-1-one?
(2S)-4-[(4-chlorophenyl)methylamino]-2-(methylamino)-1-piperidin-1-ylbutan-1-one has a molecular weight of 323.87 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(4-chlorophenyl)methylamino]-2-(methylamino)-1-piperidin-1-ylbutan-1-one is sourced from PubChem (CID 11472776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).