(2S)-2-amino-4-methyl-1-(4-phenylazepan-1-yl)pentan-1-one;hydrochloride

C18H29ClN2O — CID 119770865

IUPAC(2S)-2-amino-4-methyl-1-(4-phenylazepan-1-yl)pentan-1-one;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)N1CCCC(c2ccccc2)CC1.Cl
InChIInChI=1S/C18H28N2O.ClH/c1-14(2)13-17(19)18(21)20-11-6-9-16(10-12-20)15-7-4-3-5-8-15;/h3-5,7-8,14,16-17H,6,9-13,19H2,1-2H3;1H/t16?,17-;/m0./s1
InChIKeyALADAQKAWLKLAR-KRNWZFANSA-N
MW324.90 g/mol
LogP3.58
Rot. Bonds4

About (2S)-2-amino-4-methyl-1-(4-phenylazepan-1-yl)pentan-1-one;hydrochloride

(2S)-2-amino-4-methyl-1-(4-phenylazepan-1-yl)pentan-1-one;hydrochloride (PubChem CID 119770865) has the molecular formula C18H29ClN2O and a molecular weight of 324.90 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-1-(4-phenylazepan-1-yl)pentan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-1-(4-phenylazepan-1-yl)pentan-1-one;hydrochloride
PubChem CID119770865
Molecular FormulaC18H29ClN2O
Molecular Weight324.90 g/mol
Exact Mass324.20
IUPAC Name(2S)-2-amino-4-methyl-1-(4-phenylazepan-1-yl)pentan-1-one;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)N1CCCC(c2ccccc2)CC1.Cl
InChIInChI=1S/C18H28N2O.ClH/c1-14(2)13-17(19)18(21)20-11-6-9-16(10-12-20)15-7-4-3-5-8-15;/h3-5,7-8,14,16-17H,6,9-13,19H2,1-2H3;1H/t16?,17-;/m0./s1
InChIKeyALADAQKAWLKLAR-KRNWZFANSA-N
XLogP3.58
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.90
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-2-amino-4-methyl-1-(4-phenylazepan-1-yl)pentan-1-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-1-(4-phenylazepan-1-yl)pentan-1-one
CID 119316138
(2S)-2-amino-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 79024088
2-amino-3-methoxy-1-(4-phenylpiperidin-1-yl)propan-1-one;hydrochloride
CID 120984914
(2S)-2-amino-1-(3-phenylpyrrolidin-1-yl)butan-1-one
CID 79023414
(2S)-2-amino-1-(4-benzoylpiperidin-1-yl)-4-methylpentan-1-one;hydrochloride
CID 119699780
(2S)-2-amino-1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 100645710
N-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]methyl]benzamide;hydrochloride
CID 119766235
(2S)-2-amino-3-methyl-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 61165041
2-amino-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-methylpentan-1-one
CID 110909501
2-amino-4-methyl-1-pyrrolidin-1-ylpentan-1-one
CID 20500850
2-amino-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-1-one;hydrochloride
CID 47003200
3-methyl-1-(3-phenylpiperidin-1-yl)butan-1-one
CID 141126685

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-1-(4-phenylazepan-1-yl)pentan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-4-methyl-1-(4-phenylazepan-1-yl)pentan-1-one;hydrochloride (CID 119770865) is (2S)-2-amino-4-methyl-1-(4-phenylazepan-1-yl)pentan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methyl-1-(4-phenylazepan-1-yl)pentan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-4-methyl-1-(4-phenylazepan-1-yl)pentan-1-one;hydrochloride is CC(C)C[C@H](N)C(=O)N1CCCC(c2ccccc2)CC1.Cl.
What is the InChIKey of (2S)-2-amino-4-methyl-1-(4-phenylazepan-1-yl)pentan-1-one;hydrochloride?
The InChIKey is ALADAQKAWLKLAR-KRNWZFANSA-N. The full InChI is InChI=1S/C18H28N2O.ClH/c1-14(2)13-17(19)18(21)20-11-6-9-16(10-12-20)15-7-4-3-5-8-15;/h3-5,7-8,14,16-17H,6,9-13,19H2,1-2H3;1H/t16?,17-;/m0./s1.
What are the key properties of (2S)-2-amino-4-methyl-1-(4-phenylazepan-1-yl)pentan-1-one;hydrochloride?
(2S)-2-amino-4-methyl-1-(4-phenylazepan-1-yl)pentan-1-one;hydrochloride has a molecular weight of 324.90 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-1-(4-phenylazepan-1-yl)pentan-1-one;hydrochloride is sourced from PubChem (CID 119770865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).