5-[2-(cyclohexylamino)phenyl]-2-methylbenzene-1,3-dicarboxylic acid

C21H23NO4 — CID 150554381

IUPAC5-[2-(cyclohexylamino)phenyl]-2-methylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)cc(-c2ccccc2NC2CCCCC2)cc1C(=O)O
InChIInChI=1S/C21H23NO4/c1-13-17(20(23)24)11-14(12-18(13)21(25)26)16-9-5-6-10-19(16)22-15-7-3-2-4-8-15/h5-6,9-12,15,22H,2-4,7-8H2,1H3,(H,23,24)(H,25,26)
InChIKeyIINQDXDAFIZREL-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.80
Rot. Bonds5

About 5-[2-(cyclohexylamino)phenyl]-2-methylbenzene-1,3-dicarboxylic acid

5-[2-(cyclohexylamino)phenyl]-2-methylbenzene-1,3-dicarboxylic acid (PubChem CID 150554381) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 5-[2-(cyclohexylamino)phenyl]-2-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[2-(cyclohexylamino)phenyl]-2-methylbenzene-1,3-dicarboxylic acid
PubChem CID150554381
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name5-[2-(cyclohexylamino)phenyl]-2-methylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)cc(-c2ccccc2NC2CCCCC2)cc1C(=O)O
InChIInChI=1S/C21H23NO4/c1-13-17(20(23)24)11-14(12-18(13)21(25)26)16-9-5-6-10-19(16)22-15-7-3-2-4-8-15/h5-6,9-12,15,22H,2-4,7-8H2,1H3,(H,23,24)(H,25,26)
InChIKeyIINQDXDAFIZREL-UHFFFAOYSA-N
XLogP4.80
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 43737301
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CID 62710261
4-chloro-3-(cyclohexylamino)-2,5-dimethylbenzoic acid
CID 89052632
5-(cyclohexylamino)-2-methylbenzoic acid
CID 82932718
2-(cyclooctylamino)-3-methylbenzoic acid
CID 107111851
2-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194569
3-(cyclohexylamino)-2-nitrobenzoic acid
CID 113332017
2-(cyclohexylamino)-5-methoxybenzoic acid
CID 82932893
5-(cycloheptylamino)-2,4-difluorobenzoic acid
CID 43737089
2-(cyclohexylamino)-4,5-difluorobenzoic acid
CID 82933532
3-(cyclohexylamino)-5-phenylthiophene-2-carboxylic acid
CID 22496289

Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclohexylamino)phenyl]-2-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[2-(cyclohexylamino)phenyl]-2-methylbenzene-1,3-dicarboxylic acid (CID 150554381) is 5-[2-(cyclohexylamino)phenyl]-2-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[2-(cyclohexylamino)phenyl]-2-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[2-(cyclohexylamino)phenyl]-2-methylbenzene-1,3-dicarboxylic acid is Cc1c(C(=O)O)cc(-c2ccccc2NC2CCCCC2)cc1C(=O)O.
What is the InChIKey of 5-[2-(cyclohexylamino)phenyl]-2-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is IINQDXDAFIZREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-13-17(20(23)24)11-14(12-18(13)21(25)26)16-9-5-6-10-19(16)22-15-7-3-2-4-8-15/h5-6,9-12,15,22H,2-4,7-8H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 5-[2-(cyclohexylamino)phenyl]-2-methylbenzene-1,3-dicarboxylic acid?
5-[2-(cyclohexylamino)phenyl]-2-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 353.42 g/mol, XLogP of 4.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclohexylamino)phenyl]-2-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 150554381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).