2-[(2-ethyl-6-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid

C17H21NO3 — CID 650275

IUPAC2-[(2-ethyl-6-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid
SMILESCCc1cccc(C)c1NC(=O)C1=C(C(=O)O)CCCC1
InChIInChI=1S/C17H21NO3/c1-3-12-8-6-7-11(2)15(12)18-16(19)13-9-4-5-10-14(13)17(20)21/h6-8H,3-5,9-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyYKJAHXCQAJVQOU-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.45
Rot. Bonds4

About 2-[(2-ethyl-6-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid

2-[(2-ethyl-6-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid (PubChem CID 650275) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[(2-ethyl-6-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2-ethyl-6-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid
PubChem CID650275
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-[(2-ethyl-6-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid
SMILESCCc1cccc(C)c1NC(=O)C1=C(C(=O)O)CCCC1
InChIInChI=1S/C17H21NO3/c1-3-12-8-6-7-11(2)15(12)18-16(19)13-9-4-5-10-14(13)17(20)21/h6-8H,3-5,9-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyYKJAHXCQAJVQOU-UHFFFAOYSA-N
XLogP3.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N,N'-bis(2-ethyl-6-methylphenyl)oxamide
CID 3725747
6-(azepan-1-yl)-N-(2-ethyl-6-methylphenyl)pyridazine-3-carboxamide
CID 109126367
N-(2-ethyl-6-methylphenyl)-5-methylpyrazine-2-carboxamide
CID 8761786
2-(azepan-1-yl)-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109334362
2-[(2-ethyl-6-methylphenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696510
N-(2-ethyl-6-methylphenyl)-5-pyrrolidin-1-ylpyridine-2-carboxamide
CID 109182066
2-benzyl-N-(2-ethyl-6-methylphenyl)benzamide
CID 7900260
N-(2-ethyl-6-methylphenyl)-4-sulfanylbenzamide
CID 107019746
4-tert-butyl-N-(2-ethyl-6-methylphenyl)benzamide
CID 1226062
2-(azepane-1-carbonyl)-N-(2-ethyl-6-methylphenyl)pyridine-4-carboxamide
CID 109090740
1-cyclohexyl-3-(2-ethyl-6-methylphenyl)urea
CID 3326830
5-acetamido-N-(2-ethyl-6-methylphenyl)furan-2-carboxamide
CID 110699909

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-6-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[(2-ethyl-6-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid (CID 650275) is 2-[(2-ethyl-6-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[(2-ethyl-6-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[(2-ethyl-6-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid is CCc1cccc(C)c1NC(=O)C1=C(C(=O)O)CCCC1.
What is the InChIKey of 2-[(2-ethyl-6-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid?
The InChIKey is YKJAHXCQAJVQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-3-12-8-6-7-11(2)15(12)18-16(19)13-9-4-5-10-14(13)17(20)21/h6-8H,3-5,9-10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(2-ethyl-6-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid?
2-[(2-ethyl-6-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-6-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 650275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).