(2S)-N-(3-phenylprop-2-ynyl)-1-propanoylpiperidine-2-carboxamide

C18H22N2O2 — CID 94819073

IUPAC(2S)-N-(3-phenylprop-2-ynyl)-1-propanoylpiperidine-2-carboxamide
SMILESCCC(=O)N1CCCC[C@H]1C(=O)NCC#Cc1ccccc1
InChIInChI=1S/C18H22N2O2/c1-2-17(21)20-14-7-6-12-16(20)18(22)19-13-8-11-15-9-4-3-5-10-15/h3-5,9-10,16H,2,6-7,12-14H2,1H3,(H,19,22)/t16-/m0/s1
InChIKeyYATOTTLXFRCPPI-INIZCTEOSA-N
MW298.39 g/mol
LogP1.95
Rot. Bonds3

About (2S)-N-(3-phenylprop-2-ynyl)-1-propanoylpiperidine-2-carboxamide

(2S)-N-(3-phenylprop-2-ynyl)-1-propanoylpiperidine-2-carboxamide (PubChem CID 94819073) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is (2S)-N-(3-phenylprop-2-ynyl)-1-propanoylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-phenylprop-2-ynyl)-1-propanoylpiperidine-2-carboxamide
PubChem CID94819073
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name(2S)-N-(3-phenylprop-2-ynyl)-1-propanoylpiperidine-2-carboxamide
SMILESCCC(=O)N1CCCC[C@H]1C(=O)NCC#Cc1ccccc1
InChIInChI=1S/C18H22N2O2/c1-2-17(21)20-14-7-6-12-16(20)18(22)19-13-8-11-15-9-4-3-5-10-15/h3-5,9-10,16H,2,6-7,12-14H2,1H3,(H,19,22)/t16-/m0/s1
InChIKeyYATOTTLXFRCPPI-INIZCTEOSA-N
XLogP1.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(furan-2-carbonyl)-N-(3-phenylprop-2-ynyl)piperidine-2-carboxamide
CID 94816747
1-(furan-2-carbonyl)-N-(3-phenylprop-2-ynyl)piperidine-2-carboxamide
CID 51089877
4-[2-[(1-propanoylpiperidine-2-carbonyl)amino]ethyl]benzoic acid
CID 119168696
N-[2-(furan-2-yl)-2-hydroxyethyl]-1-propanoylpiperidine-2-carboxamide
CID 110906621
(2R)-N-benzyl-1-(2-phenoxyacetyl)piperidine-2-carboxamide
CID 118738129
N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-1-propanoylpiperidine-2-carboxamide
CID 55835703
(2S)-N-benzyl-1-pentanoylpyrrolidine-2-carboxamide
CID 110286101
N-[3-(4-fluorophenyl)sulfanylpropyl]-1-propanoylpiperidine-2-carboxamide
CID 55966394
N-(2-cyclopentyl-2-hydroxyethyl)-1-propanoylpiperidine-2-carboxamide
CID 111426381
2-[(3-methylphenyl)methyl]-3-[(1-propanoylpiperidine-2-carbonyl)amino]propanoic acid
CID 119242959
(2R)-N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1-propanoylpiperidine-2-carboxamide
CID 95273682
3-[4-[(1-propanoylpiperidine-2-carbonyl)amino]phenyl]propanoic acid
CID 119252262

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-phenylprop-2-ynyl)-1-propanoylpiperidine-2-carboxamide?
The IUPAC name of (2S)-N-(3-phenylprop-2-ynyl)-1-propanoylpiperidine-2-carboxamide (CID 94819073) is (2S)-N-(3-phenylprop-2-ynyl)-1-propanoylpiperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(3-phenylprop-2-ynyl)-1-propanoylpiperidine-2-carboxamide?
The canonical SMILES for (2S)-N-(3-phenylprop-2-ynyl)-1-propanoylpiperidine-2-carboxamide is CCC(=O)N1CCCC[C@H]1C(=O)NCC#Cc1ccccc1.
What is the InChIKey of (2S)-N-(3-phenylprop-2-ynyl)-1-propanoylpiperidine-2-carboxamide?
The InChIKey is YATOTTLXFRCPPI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-2-17(21)20-14-7-6-12-16(20)18(22)19-13-8-11-15-9-4-3-5-10-15/h3-5,9-10,16H,2,6-7,12-14H2,1H3,(H,19,22)/t16-/m0/s1.
What are the key properties of (2S)-N-(3-phenylprop-2-ynyl)-1-propanoylpiperidine-2-carboxamide?
(2S)-N-(3-phenylprop-2-ynyl)-1-propanoylpiperidine-2-carboxamide has a molecular weight of 298.39 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-phenylprop-2-ynyl)-1-propanoylpiperidine-2-carboxamide is sourced from PubChem (CID 94819073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).