(3S)-1-(cyclohexylmethyl)-6-oxo-N-prop-2-enyl-N-prop-2-ynylpiperidine-3-carboxamide

C19H28N2O2 — CID 26333127

IUPAC(3S)-1-(cyclohexylmethyl)-6-oxo-N-prop-2-enyl-N-prop-2-ynylpiperidine-3-carboxamide
SMILESC#CCN(CC=C)C(=O)[C@H]1CCC(=O)N(CC2CCCCC2)C1
InChIInChI=1S/C19H28N2O2/c1-3-12-20(13-4-2)19(23)17-10-11-18(22)21(15-17)14-16-8-6-5-7-9-16/h1,4,16-17H,2,5-15H2/t17-/m0/s1
InChIKeyCTSBIHHFMOXCIL-KRWDZBQOSA-N
MW316.44 g/mol
LogP2.45
Rot. Bonds6

About (3S)-1-(cyclohexylmethyl)-6-oxo-N-prop-2-enyl-N-prop-2-ynylpiperidine-3-carboxamide

(3S)-1-(cyclohexylmethyl)-6-oxo-N-prop-2-enyl-N-prop-2-ynylpiperidine-3-carboxamide (PubChem CID 26333127) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3S)-1-(cyclohexylmethyl)-6-oxo-N-prop-2-enyl-N-prop-2-ynylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(cyclohexylmethyl)-6-oxo-N-prop-2-enyl-N-prop-2-ynylpiperidine-3-carboxamide
PubChem CID26333127
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name(3S)-1-(cyclohexylmethyl)-6-oxo-N-prop-2-enyl-N-prop-2-ynylpiperidine-3-carboxamide
SMILESC#CCN(CC=C)C(=O)[C@H]1CCC(=O)N(CC2CCCCC2)C1
InChIInChI=1S/C19H28N2O2/c1-3-12-20(13-4-2)19(23)17-10-11-18(22)21(15-17)14-16-8-6-5-7-9-16/h1,4,16-17H,2,5-15H2/t17-/m0/s1
InChIKeyCTSBIHHFMOXCIL-KRWDZBQOSA-N
XLogP2.45
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(cyclohexylmethyl)-6-oxo-N-prop-2-enyl-N-prop-2-ynylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-(cyclohexylmethyl)-6-oxo-N-prop-2-enyl-N-prop-2-ynylpiperidine-3-carboxamide (CID 26333127) is (3S)-1-(cyclohexylmethyl)-6-oxo-N-prop-2-enyl-N-prop-2-ynylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(cyclohexylmethyl)-6-oxo-N-prop-2-enyl-N-prop-2-ynylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(cyclohexylmethyl)-6-oxo-N-prop-2-enyl-N-prop-2-ynylpiperidine-3-carboxamide is C#CCN(CC=C)C(=O)[C@H]1CCC(=O)N(CC2CCCCC2)C1.
What is the InChIKey of (3S)-1-(cyclohexylmethyl)-6-oxo-N-prop-2-enyl-N-prop-2-ynylpiperidine-3-carboxamide?
The InChIKey is CTSBIHHFMOXCIL-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-3-12-20(13-4-2)19(23)17-10-11-18(22)21(15-17)14-16-8-6-5-7-9-16/h1,4,16-17H,2,5-15H2/t17-/m0/s1.
What are the key properties of (3S)-1-(cyclohexylmethyl)-6-oxo-N-prop-2-enyl-N-prop-2-ynylpiperidine-3-carboxamide?
(3S)-1-(cyclohexylmethyl)-6-oxo-N-prop-2-enyl-N-prop-2-ynylpiperidine-3-carboxamide has a molecular weight of 316.44 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(cyclohexylmethyl)-6-oxo-N-prop-2-enyl-N-prop-2-ynylpiperidine-3-carboxamide is sourced from PubChem (CID 26333127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).