1-[(2S)-2-amino-3-phenylpropanoyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide;hydrochloride

C21H34ClN3O3 — CID 119287834

IUPAC1-[(2S)-2-amino-3-phenylpropanoyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide;hydrochloride
SMILESCC(C)OCCCNC(=O)C1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1.Cl
InChIInChI=1S/C21H33N3O3.ClH/c1-16(2)27-14-6-11-23-20(25)18-9-12-24(13-10-18)21(26)19(22)15-17-7-4-3-5-8-17;/h3-5,7-8,16,18-19H,6,9-15,22H2,1-2H3,(H,23,25);1H/t19-;/m0./s1
InChIKeyOJTWOADRTBROJB-FYZYNONXSA-N
MW411.97 g/mol
LogP2.15
Rot. Bonds9

About 1-[(2S)-2-amino-3-phenylpropanoyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide;hydrochloride

1-[(2S)-2-amino-3-phenylpropanoyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide;hydrochloride (PubChem CID 119287834) has the molecular formula C21H34ClN3O3 and a molecular weight of 411.97 g/mol. Its IUPAC name is 1-[(2S)-2-amino-3-phenylpropanoyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[(2S)-2-amino-3-phenylpropanoyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide;hydrochloride
PubChem CID119287834
Molecular FormulaC21H34ClN3O3
Molecular Weight411.97 g/mol
Exact Mass411.23
IUPAC Name1-[(2S)-2-amino-3-phenylpropanoyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide;hydrochloride
SMILESCC(C)OCCCNC(=O)C1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1.Cl
InChIInChI=1S/C21H33N3O3.ClH/c1-16(2)27-14-6-11-23-20(25)18-9-12-24(13-10-18)21(26)19(22)15-17-7-4-3-5-8-17;/h3-5,7-8,16,18-19H,6,9-15,22H2,1-2H3,(H,23,25);1H/t19-;/m0./s1
InChIKeyOJTWOADRTBROJB-FYZYNONXSA-N
XLogP2.15
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.97
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-amino-2-methyl-3-phenylpropanoyl)-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide;hydrochloride
CID 119720641
1-phenyl-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 17152501
(2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid;hydrochloride
CID 52993906
1-(2-phenoxyacetyl)-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 55635182
1-(2-amino-3-phenylpropanoyl)-N-phenylpiperidine-4-carboxamide;hydrochloride
CID 119272890
1-benzoyl-N-(2-propan-2-yloxyethyl)piperidine-4-carboxamide
CID 110416664
1-[2-methyl-3-(methylamino)propanoyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 119720652
N-[1-[(2S)-2-amino-3-phenylpropanoyl]piperidin-4-yl]cyclopropanecarboxamide
CID 119278106
1-(2-amino-3-phenylpropanoyl)-N-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 3816360
1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride
CID 52994066
1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]piperidine-4-carboxamide
CID 40872505
1-(4-methoxybenzoyl)-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 94180810

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-3-phenylpropanoyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide;hydrochloride?
The IUPAC name of 1-[(2S)-2-amino-3-phenylpropanoyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide;hydrochloride (CID 119287834) is 1-[(2S)-2-amino-3-phenylpropanoyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-[(2S)-2-amino-3-phenylpropanoyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for 1-[(2S)-2-amino-3-phenylpropanoyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide;hydrochloride is CC(C)OCCCNC(=O)C1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1.Cl.
What is the InChIKey of 1-[(2S)-2-amino-3-phenylpropanoyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide;hydrochloride?
The InChIKey is OJTWOADRTBROJB-FYZYNONXSA-N. The full InChI is InChI=1S/C21H33N3O3.ClH/c1-16(2)27-14-6-11-23-20(25)18-9-12-24(13-10-18)21(26)19(22)15-17-7-4-3-5-8-17;/h3-5,7-8,16,18-19H,6,9-15,22H2,1-2H3,(H,23,25);1H/t19-;/m0./s1.
What are the key properties of 1-[(2S)-2-amino-3-phenylpropanoyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide;hydrochloride?
1-[(2S)-2-amino-3-phenylpropanoyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide;hydrochloride has a molecular weight of 411.97 g/mol, XLogP of 2.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-3-phenylpropanoyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 119287834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).