4-(cyclooctanecarbonylamino)-2-methylbenzoic acid

C17H23NO3 — CID 65019247

IUPAC4-(cyclooctanecarbonylamino)-2-methylbenzoic acid
SMILESCc1cc(NC(=O)C2CCCCCCC2)ccc1C(=O)O
InChIInChI=1S/C17H23NO3/c1-12-11-14(9-10-15(12)17(20)21)18-16(19)13-7-5-3-2-4-6-8-13/h9-11,13H,2-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyGEOCWHRDGHHDJF-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.99
Rot. Bonds3

About 4-(cyclooctanecarbonylamino)-2-methylbenzoic acid

4-(cyclooctanecarbonylamino)-2-methylbenzoic acid (PubChem CID 65019247) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-(cyclooctanecarbonylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(cyclooctanecarbonylamino)-2-methylbenzoic acid
PubChem CID65019247
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name4-(cyclooctanecarbonylamino)-2-methylbenzoic acid
SMILESCc1cc(NC(=O)C2CCCCCCC2)ccc1C(=O)O
InChIInChI=1S/C17H23NO3/c1-12-11-14(9-10-15(12)17(20)21)18-16(19)13-7-5-3-2-4-6-8-13/h9-11,13H,2-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyGEOCWHRDGHHDJF-UHFFFAOYSA-N
XLogP3.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-5-(cycloheptanecarbonylamino)benzoic acid
CID 62587194
2-chloro-5-(cyclooctanecarbonylamino)benzoic acid
CID 65019289
N-(4-bromo-3-methylphenyl)cyclohexanecarboxamide
CID 766715
2-methyl-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 104855634
3-[(4-carbamoyl-3-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120549960
N-[4-(cyclopropanecarbonylamino)phenyl]cyclohexanecarboxamide
CID 25276011
4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-2-methylbenzoic acid
CID 75429385
2-bromo-5-(cyclobutanecarbonylamino)benzoic acid
CID 115295680
2-methyl-5-(piperidine-3-carbonylamino)benzoic acid
CID 63653513
4-[(2-cyclohexylsulfonyl-3-methylbutanoyl)amino]-2-methylbenzoic acid
CID 119240199
2-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzoic acid
CID 69315923
N-[4-methyl-3-(methylsulfamoyl)phenyl]cyclohexanecarboxamide
CID 78788592

Frequently Asked Questions

What is the IUPAC name of 4-(cyclooctanecarbonylamino)-2-methylbenzoic acid?
The IUPAC name of 4-(cyclooctanecarbonylamino)-2-methylbenzoic acid (CID 65019247) is 4-(cyclooctanecarbonylamino)-2-methylbenzoic acid.
What is the SMILES notation for 4-(cyclooctanecarbonylamino)-2-methylbenzoic acid?
The canonical SMILES for 4-(cyclooctanecarbonylamino)-2-methylbenzoic acid is Cc1cc(NC(=O)C2CCCCCCC2)ccc1C(=O)O.
What is the InChIKey of 4-(cyclooctanecarbonylamino)-2-methylbenzoic acid?
The InChIKey is GEOCWHRDGHHDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12-11-14(9-10-15(12)17(20)21)18-16(19)13-7-5-3-2-4-6-8-13/h9-11,13H,2-8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-(cyclooctanecarbonylamino)-2-methylbenzoic acid?
4-(cyclooctanecarbonylamino)-2-methylbenzoic acid has a molecular weight of 289.38 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclooctanecarbonylamino)-2-methylbenzoic acid is sourced from PubChem (CID 65019247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).