3-[N-(cyclohexanecarbonyl)-2,5-dimethylanilino]propanoic acid

C18H25NO3 — CID 82321395

IUPAC3-[N-(cyclohexanecarbonyl)-2,5-dimethylanilino]propanoic acid
SMILESCc1ccc(C)c(N(CCC(=O)O)C(=O)C2CCCCC2)c1
InChIInChI=1S/C18H25NO3/c1-13-8-9-14(2)16(12-13)19(11-10-17(20)21)18(22)15-6-4-3-5-7-15/h8-9,12,15H,3-7,10-11H2,1-2H3,(H,20,21)
InChIKeyQXPOJAMZSJKGIW-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.69
Rot. Bonds5

About 3-[N-(cyclohexanecarbonyl)-2,5-dimethylanilino]propanoic acid

3-[N-(cyclohexanecarbonyl)-2,5-dimethylanilino]propanoic acid (PubChem CID 82321395) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 3-[N-(cyclohexanecarbonyl)-2,5-dimethylanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(cyclohexanecarbonyl)-2,5-dimethylanilino]propanoic acid
PubChem CID82321395
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name3-[N-(cyclohexanecarbonyl)-2,5-dimethylanilino]propanoic acid
SMILESCc1ccc(C)c(N(CCC(=O)O)C(=O)C2CCCCC2)c1
InChIInChI=1S/C18H25NO3/c1-13-8-9-14(2)16(12-13)19(11-10-17(20)21)18(22)15-6-4-3-5-7-15/h8-9,12,15H,3-7,10-11H2,1-2H3,(H,20,21)
InChIKeyQXPOJAMZSJKGIW-UHFFFAOYSA-N
XLogP3.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[N-(cyclobutanecarbonyl)-2-methylanilino]propanoic acid
CID 60831633
3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid
CID 19706421
2-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]-4-methylphenyl]sulfanylacetic acid
CID 122508369
3-(N-acetyl-2,5-dimethylanilino)-N-cyclopentylpropanamide
CID 113124295
S-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]-4-methylphenyl] ethanethioate
CID 87121073
N-(3-aminopropyl)-N-(2-methylphenyl)cycloheptanecarboxamide
CID 62586297
3-[N-(cyclopropanecarbonyl)-2-fluoroanilino]propanoic acid
CID 28764280
3-[5-chloro-N-(cyclopropanecarbonyl)-2-methoxyanilino]propanoic acid
CID 82321223
3-[N-(cyanomethyl)-2,5-dimethylanilino]propanoic acid
CID 82318369
N-ethyl-N-(3-methylphenyl)cyclohexanecarboxamide
CID 533210
3-(2-methyl-N-[(2S)-oxolane-2-carbonyl]anilino)propanoic acid
CID 93332714
1-cyclohexyl-2-(2,5-dimethylphenyl)ethanone
CID 61482005

Frequently Asked Questions

What is the IUPAC name of 3-[N-(cyclohexanecarbonyl)-2,5-dimethylanilino]propanoic acid?
The IUPAC name of 3-[N-(cyclohexanecarbonyl)-2,5-dimethylanilino]propanoic acid (CID 82321395) is 3-[N-(cyclohexanecarbonyl)-2,5-dimethylanilino]propanoic acid.
What is the SMILES notation for 3-[N-(cyclohexanecarbonyl)-2,5-dimethylanilino]propanoic acid?
The canonical SMILES for 3-[N-(cyclohexanecarbonyl)-2,5-dimethylanilino]propanoic acid is Cc1ccc(C)c(N(CCC(=O)O)C(=O)C2CCCCC2)c1.
What is the InChIKey of 3-[N-(cyclohexanecarbonyl)-2,5-dimethylanilino]propanoic acid?
The InChIKey is QXPOJAMZSJKGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-13-8-9-14(2)16(12-13)19(11-10-17(20)21)18(22)15-6-4-3-5-7-15/h8-9,12,15H,3-7,10-11H2,1-2H3,(H,20,21).
What are the key properties of 3-[N-(cyclohexanecarbonyl)-2,5-dimethylanilino]propanoic acid?
3-[N-(cyclohexanecarbonyl)-2,5-dimethylanilino]propanoic acid has a molecular weight of 303.40 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(cyclohexanecarbonyl)-2,5-dimethylanilino]propanoic acid is sourced from PubChem (CID 82321395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).