(3S)-N-(2-phenylpropyl)-1-prop-2-enoylpiperidine-3-carboxamide

C18H24N2O2 — CID 172889923

IUPAC(3S)-N-(2-phenylpropyl)-1-prop-2-enoylpiperidine-3-carboxamide
SMILESC=CC(=O)N1CCC[C@H](C(=O)NCC(C)c2ccccc2)C1
InChIInChI=1S/C18H24N2O2/c1-3-17(21)20-11-7-10-16(13-20)18(22)19-12-14(2)15-8-5-4-6-9-15/h3-6,8-9,14,16H,1,7,10-13H2,2H3,(H,19,22)/t14?,16-/m0/s1
InChIKeyMDFYJUOKSBQONX-WMCAAGNKSA-N
MW300.40 g/mol
LogP2.33
Rot. Bonds5

About (3S)-N-(2-phenylpropyl)-1-prop-2-enoylpiperidine-3-carboxamide

(3S)-N-(2-phenylpropyl)-1-prop-2-enoylpiperidine-3-carboxamide (PubChem CID 172889923) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is (3S)-N-(2-phenylpropyl)-1-prop-2-enoylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-phenylpropyl)-1-prop-2-enoylpiperidine-3-carboxamide
PubChem CID172889923
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name(3S)-N-(2-phenylpropyl)-1-prop-2-enoylpiperidine-3-carboxamide
SMILESC=CC(=O)N1CCC[C@H](C(=O)NCC(C)c2ccccc2)C1
InChIInChI=1S/C18H24N2O2/c1-3-17(21)20-11-7-10-16(13-20)18(22)19-12-14(2)15-8-5-4-6-9-15/h3-6,8-9,14,16H,1,7,10-13H2,2H3,(H,19,22)/t14?,16-/m0/s1
InChIKeyMDFYJUOKSBQONX-WMCAAGNKSA-N
XLogP2.33
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-N,1-N-diethyl-3-N-[(2R)-2-phenylpropyl]piperidine-1,3-dicarboxamide
CID 51941120
1-(2-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 104592009
(3S)-1-(2-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 104591978
N-(2-methylpropyl)-1-prop-2-enoylpyrrolidine-3-carboxamide
CID 169079209
(3R)-N-[(2R)-2-phenylpropyl]-1-propylsulfonylpiperidine-3-carboxamide
CID 98679681
N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166416108
(3S)-N-benzyl-1-prop-2-enoylpyrrolidine-3-carboxamide
CID 170709592
4-(cyclobutanecarbonyl)-N-(2-phenylpropyl)piperazine-1-carboxamide
CID 119068329
N-(2-phenylpropyl)-1-pyrazin-2-ylpiperidine-3-carboxamide
CID 46596626
N-(2-phenylpropyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 133239662
N-(2-amino-2-phenylethyl)-1-benzoylpiperidine-3-carboxamide
CID 119529448
ethyl 3-[3-(1-phenylethoxy)propylcarbamoyl]piperidine-1-carboxylate
CID 134048726

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-phenylpropyl)-1-prop-2-enoylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-(2-phenylpropyl)-1-prop-2-enoylpiperidine-3-carboxamide (CID 172889923) is (3S)-N-(2-phenylpropyl)-1-prop-2-enoylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-phenylpropyl)-1-prop-2-enoylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-phenylpropyl)-1-prop-2-enoylpiperidine-3-carboxamide is C=CC(=O)N1CCC[C@H](C(=O)NCC(C)c2ccccc2)C1.
What is the InChIKey of (3S)-N-(2-phenylpropyl)-1-prop-2-enoylpiperidine-3-carboxamide?
The InChIKey is MDFYJUOKSBQONX-WMCAAGNKSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-3-17(21)20-11-7-10-16(13-20)18(22)19-12-14(2)15-8-5-4-6-9-15/h3-6,8-9,14,16H,1,7,10-13H2,2H3,(H,19,22)/t14?,16-/m0/s1.
What are the key properties of (3S)-N-(2-phenylpropyl)-1-prop-2-enoylpiperidine-3-carboxamide?
(3S)-N-(2-phenylpropyl)-1-prop-2-enoylpiperidine-3-carboxamide has a molecular weight of 300.40 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-phenylpropyl)-1-prop-2-enoylpiperidine-3-carboxamide is sourced from PubChem (CID 172889923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).