(1S)-N-[(2,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide

C18H25NO4 — CID 95622434

IUPAC(1S)-N-[(2,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide
SMILESCOc1ccc(CN(CCO)C(=O)[C@@H]2CC=CCC2)c(OC)c1
InChIInChI=1S/C18H25NO4/c1-22-16-9-8-15(17(12-16)23-2)13-19(10-11-20)18(21)14-6-4-3-5-7-14/h3-4,8-9,12,14,20H,5-7,10-11,13H2,1-2H3/t14-/m1/s1
InChIKeyYBBBDLPBRPYZGU-CQSZACIVSA-N
MW319.40 g/mol
LogP2.38
Rot. Bonds7

About (1S)-N-[(2,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide

(1S)-N-[(2,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide (PubChem CID 95622434) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (1S)-N-[(2,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(2,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide
PubChem CID95622434
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(1S)-N-[(2,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide
SMILESCOc1ccc(CN(CCO)C(=O)[C@@H]2CC=CCC2)c(OC)c1
InChIInChI=1S/C18H25NO4/c1-22-16-9-8-15(17(12-16)23-2)13-19(10-11-20)18(21)14-6-4-3-5-7-14/h3-4,8-9,12,14,20H,5-7,10-11,13H2,1-2H3/t14-/m1/s1
InChIKeyYBBBDLPBRPYZGU-CQSZACIVSA-N
XLogP2.38
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.38
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

(1R)-N-(2,4-dimethoxyphenyl)cyclohex-3-ene-1-carboxamide
CID 51469355
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932095
(1S)-N-[2-(2,5-dimethoxyphenyl)ethyl]cyclohex-3-ene-1-carboxamide
CID 94484941
N,N-bis(2-methoxyethyl)cyclohex-3-ene-1-carboxamide
CID 86911262
(2,4-dimethoxyphenyl)methyl-methylcarbamic acid
CID 115170960
N-(2-hydroxyethyl)-N-methylcyclohex-3-ene-1-carboxamide
CID 60740028
N-(2,2-difluoroethyl)-2-(2,4-dimethoxyphenyl)-N-(2-hydroxyethyl)acetamide
CID 107482399
1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea
CID 74231555
2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 39364524
N-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 94687468
N-benzyl-N-(2-phenylethyl)cyclohex-3-ene-1-carboxamide
CID 112791258
2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]acetamide
CID 34960365

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-[(2,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide (CID 95622434) is (1S)-N-[(2,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-[(2,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-[(2,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide is COc1ccc(CN(CCO)C(=O)[C@@H]2CC=CCC2)c(OC)c1.
What is the InChIKey of (1S)-N-[(2,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is YBBBDLPBRPYZGU-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25NO4/c1-22-16-9-8-15(17(12-16)23-2)13-19(10-11-20)18(21)14-6-4-3-5-7-14/h3-4,8-9,12,14,20H,5-7,10-11,13H2,1-2H3/t14-/m1/s1.
What are the key properties of (1S)-N-[(2,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide?
(1S)-N-[(2,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 319.40 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(2,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 95622434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).