methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]-5-methylbenzoate

C17H21NO3 — CID 63564039

IUPACmethyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1NC(=O)CC1=CCCCC1
InChIInChI=1S/C17H21NO3/c1-12-8-9-15(14(10-12)17(20)21-2)18-16(19)11-13-6-4-3-5-7-13/h6,8-10H,3-5,7,11H2,1-2H3,(H,18,19)
InChIKeyVVCYUNKOOLRMCM-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.61
Rot. Bonds4

About methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]-5-methylbenzoate

methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]-5-methylbenzoate (PubChem CID 63564039) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]-5-methylbenzoate
PubChem CID63564039
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namemethyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1NC(=O)CC1=CCCCC1
InChIInChI=1S/C17H21NO3/c1-12-8-9-15(14(10-12)17(20)21-2)18-16(19)11-13-6-4-3-5-7-13/h6,8-10H,3-5,7,11H2,1-2H3,(H,18,19)
InChIKeyVVCYUNKOOLRMCM-UHFFFAOYSA-N
XLogP3.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]-5-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]benzoate
CID 63563667
methyl 5-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]benzoate
CID 60842005
N-(2-chloro-4-hydroxyphenyl)-2-(cyclohexen-1-yl)acetamide
CID 64786368
4-(2-methoxycarbonyl-4-methylanilino)-4-oxobutanoic acid
CID 54867962
N-(5-bromo-2-methoxyphenyl)-2-(cyclohexen-1-yl)acetamide
CID 63563839
6-(2-methoxycarbonyl-4-methylanilino)-6-oxohexanoic acid
CID 60942037
methyl 2-[[2-(tert-butylamino)acetyl]amino]-5-methylbenzoate
CID 78929389
2-(cyclohexen-1-yl)-1-(2,5-dimethylphenyl)ethanone
CID 116659694
methyl 5-methyl-2-[(1-methylcyclopentanecarbonyl)amino]benzoate
CID 112729549
methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-methylbenzoate
CID 60847664
methyl 2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-5-methylbenzoate
CID 43623717
methyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108943004

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]-5-methylbenzoate?
The IUPAC name of methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]-5-methylbenzoate (CID 63564039) is methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]-5-methylbenzoate.
What is the SMILES notation for methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]-5-methylbenzoate?
The canonical SMILES for methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]-5-methylbenzoate is COC(=O)c1cc(C)ccc1NC(=O)CC1=CCCCC1.
What is the InChIKey of methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]-5-methylbenzoate?
The InChIKey is VVCYUNKOOLRMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12-8-9-15(14(10-12)17(20)21-2)18-16(19)11-13-6-4-3-5-7-13/h6,8-10H,3-5,7,11H2,1-2H3,(H,18,19).
What are the key properties of methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]-5-methylbenzoate?
methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]-5-methylbenzoate has a molecular weight of 287.36 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]-5-methylbenzoate is sourced from PubChem (CID 63564039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).