2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-cyclohexylacetamide

C20H32N2O — CID 38029904

IUPAC2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-cyclohexylacetamide
SMILESCC1=C[C@@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)NC1CCCCC1
InChIInChI=1S/C20H32N2O/c1-14(2)19-12-17(15(3)11-16(19)9-10-21)13-20(23)22-18-7-5-4-6-8-18/h11,14,16-19H,4-9,12-13H2,1-3H3,(H,22,23)/t16-,17+,19+/m1/s1
InChIKeyLDKCRZIITDVWFJ-AOIWGVFYSA-N
MW316.49 g/mol
LogP4.59
Rot. Bonds5

About 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-cyclohexylacetamide

2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-cyclohexylacetamide (PubChem CID 38029904) has the molecular formula C20H32N2O and a molecular weight of 316.49 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-cyclohexylacetamide
PubChem CID38029904
Molecular FormulaC20H32N2O
Molecular Weight316.49 g/mol
Exact Mass316.25
IUPAC Name2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-cyclohexylacetamide
SMILESCC1=C[C@@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)NC1CCCCC1
InChIInChI=1S/C20H32N2O/c1-14(2)19-12-17(15(3)11-16(19)9-10-21)13-20(23)22-18-7-5-4-6-8-18/h11,14,16-19H,4-9,12-13H2,1-3H3,(H,22,23)/t16-,17+,19+/m1/s1
InChIKeyLDKCRZIITDVWFJ-AOIWGVFYSA-N
XLogP4.59
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-cyclohexylacetamide?
The IUPAC name of 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-cyclohexylacetamide (CID 38029904) is 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-cyclohexylacetamide is CC1=C[C@@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)NC1CCCCC1.
What is the InChIKey of 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-cyclohexylacetamide?
The InChIKey is LDKCRZIITDVWFJ-AOIWGVFYSA-N. The full InChI is InChI=1S/C20H32N2O/c1-14(2)19-12-17(15(3)11-16(19)9-10-21)13-20(23)22-18-7-5-4-6-8-18/h11,14,16-19H,4-9,12-13H2,1-3H3,(H,22,23)/t16-,17+,19+/m1/s1.
What are the key properties of 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-cyclohexylacetamide?
2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-cyclohexylacetamide has a molecular weight of 316.49 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-cyclohexylacetamide is sourced from PubChem (CID 38029904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).