(1S)-N-[(R)-cyano-(2,3-dimethoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide

C17H20N2O3 — CID 95594162

IUPAC(1S)-N-[(R)-cyano-(2,3-dimethoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide
SMILESCOc1cccc([C@H](C#N)NC(=O)[C@@H]2CC=CCC2)c1OC
InChIInChI=1S/C17H20N2O3/c1-21-15-10-6-9-13(16(15)22-2)14(11-18)19-17(20)12-7-4-3-5-8-12/h3-4,6,9-10,12,14H,5,7-8H2,1-2H3,(H,19,20)/t12-,14+/m1/s1
InChIKeyRDMYCUMEWMVJPA-OCCSQVGLSA-N
MW300.36 g/mol
LogP2.74
Rot. Bonds5

About (1S)-N-[(R)-cyano-(2,3-dimethoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide

(1S)-N-[(R)-cyano-(2,3-dimethoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide (PubChem CID 95594162) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is (1S)-N-[(R)-cyano-(2,3-dimethoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(R)-cyano-(2,3-dimethoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide
PubChem CID95594162
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name(1S)-N-[(R)-cyano-(2,3-dimethoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide
SMILESCOc1cccc([C@H](C#N)NC(=O)[C@@H]2CC=CCC2)c1OC
InChIInChI=1S/C17H20N2O3/c1-21-15-10-6-9-13(16(15)22-2)14(11-18)19-17(20)12-7-4-3-5-8-12/h3-4,6,9-10,12,14H,5,7-8H2,1-2H3,(H,19,20)/t12-,14+/m1/s1
InChIKeyRDMYCUMEWMVJPA-OCCSQVGLSA-N
XLogP2.74
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-tert-butylphenyl)-cyanomethyl]cyclohex-3-ene-1-carboxamide
CID 136524459
(3R)-N-[(S)-cyano-(2-methoxyphenyl)methyl]-1-cyclohexylpyrrolidine-3-carboxamide
CID 96528500
N-[cyano-(2-methoxyphenyl)methyl]propanamide
CID 56687193
2-cyclopropyl-2-(2,3-dimethoxyphenyl)acetonitrile
CID 83689906
N-[(R)-(2-chlorophenyl)-cyanomethyl]cyclopentanecarboxamide
CID 124606737
2-(2,3-dimethoxyphenyl)-2-(2-methylpropylamino)acetonitrile
CID 54887599
N-[2-(2-methoxyphenoxy)ethyl]cyclohex-3-ene-1-carboxamide
CID 43009468
(2R)-2-cyano-3-[(1R)-cyclohex-3-en-1-yl]-N-(3-methoxyphenyl)-3-oxopropanamide
CID 98449969
N-[(R)-(2,3-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]cyclopropanecarboxamide
CID 95806849
(1R)-N-(2,4-dimethoxyphenyl)cyclohex-3-ene-1-carboxamide
CID 51469355
N-[cyano-(2-methoxyphenyl)methyl]-2-phenylmethoxyacetamide
CID 56785344
cis-(1S,2R)-N-[(R)-cyano-(2-methoxyphenyl)methyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 124840237

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(R)-cyano-(2,3-dimethoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-[(R)-cyano-(2,3-dimethoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide (CID 95594162) is (1S)-N-[(R)-cyano-(2,3-dimethoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-[(R)-cyano-(2,3-dimethoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-[(R)-cyano-(2,3-dimethoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide is COc1cccc([C@H](C#N)NC(=O)[C@@H]2CC=CCC2)c1OC.
What is the InChIKey of (1S)-N-[(R)-cyano-(2,3-dimethoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is RDMYCUMEWMVJPA-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-21-15-10-6-9-13(16(15)22-2)14(11-18)19-17(20)12-7-4-3-5-8-12/h3-4,6,9-10,12,14H,5,7-8H2,1-2H3,(H,19,20)/t12-,14+/m1/s1.
What are the key properties of (1S)-N-[(R)-cyano-(2,3-dimethoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide?
(1S)-N-[(R)-cyano-(2,3-dimethoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 300.36 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(R)-cyano-(2,3-dimethoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 95594162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).