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

C17H26N2O — CID 38029912

IUPAC2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-cyclopropylacetamide
SMILESCC1=C[C@@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)NC1CC1
InChIInChI=1S/C17H26N2O/c1-11(2)16-9-14(10-17(20)19-15-4-5-15)12(3)8-13(16)6-7-18/h8,11,13-16H,4-6,9-10H2,1-3H3,(H,19,20)/t13-,14+,16+/m1/s1
InChIKeySVONXIOGOFYYGT-YCPHGPKFSA-N
MW274.41 g/mol
LogP3.42
Rot. Bonds5

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

2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-cyclopropylacetamide (PubChem CID 38029912) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-cyclopropylacetamide
PubChem CID38029912
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-cyclopropylacetamide
SMILESCC1=C[C@@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)NC1CC1
InChIInChI=1S/C17H26N2O/c1-11(2)16-9-14(10-17(20)19-15-4-5-15)12(3)8-13(16)6-7-18/h8,11,13-16H,4-6,9-10H2,1-3H3,(H,19,20)/t13-,14+,16+/m1/s1
InChIKeySVONXIOGOFYYGT-YCPHGPKFSA-N
XLogP3.42
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.42
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-cyclopropylacetamide?
The IUPAC name of 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-cyclopropylacetamide (CID 38029912) is 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-cyclopropylacetamide is CC1=C[C@@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)NC1CC1.
What is the InChIKey of 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-cyclopropylacetamide?
The InChIKey is SVONXIOGOFYYGT-YCPHGPKFSA-N. The full InChI is InChI=1S/C17H26N2O/c1-11(2)16-9-14(10-17(20)19-15-4-5-15)12(3)8-13(16)6-7-18/h8,11,13-16H,4-6,9-10H2,1-3H3,(H,19,20)/t13-,14+,16+/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-cyclopropylacetamide?
2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-cyclopropylacetamide has a molecular weight of 274.41 g/mol, XLogP of 3.42, 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-cyclopropylacetamide is sourced from PubChem (CID 38029912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).