2-[[2-(1,2,2-trimethylcyclohexyl)acetyl]amino]benzoic acid

C18H25NO3 — CID 175270088

IUPAC2-[[2-(1,2,2-trimethylcyclohexyl)acetyl]amino]benzoic acid
SMILESCC1(C)CCCCC1(C)CC(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C18H25NO3/c1-17(2)10-6-7-11-18(17,3)12-15(20)19-14-9-5-4-8-13(14)16(21)22/h4-5,8-9H,6-7,10-12H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyCIXCHYPHVQHQGP-UHFFFAOYSA-N
MW303.40 g/mol
LogP4.32
Rot. Bonds4

About 2-[[2-(1,2,2-trimethylcyclohexyl)acetyl]amino]benzoic acid

2-[[2-(1,2,2-trimethylcyclohexyl)acetyl]amino]benzoic acid (PubChem CID 175270088) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 2-[[2-(1,2,2-trimethylcyclohexyl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(1,2,2-trimethylcyclohexyl)acetyl]amino]benzoic acid
PubChem CID175270088
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name2-[[2-(1,2,2-trimethylcyclohexyl)acetyl]amino]benzoic acid
SMILESCC1(C)CCCCC1(C)CC(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C18H25NO3/c1-17(2)10-6-7-11-18(17,3)12-15(20)19-14-9-5-4-8-13(14)16(21)22/h4-5,8-9H,6-7,10-12H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyCIXCHYPHVQHQGP-UHFFFAOYSA-N
XLogP4.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]benzoic acid
CID 65242547
2-[(2-cycloheptylacetyl)amino]benzoic acid
CID 114457097
3-[[2-(1-aminocyclohexyl)acetyl]amino]-2-methylbenzoic acid
CID 64683801
2-[(2,2-dimethylcyclohexyl)carbamoylamino]benzoic acid
CID 79870220
2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]benzoic acid
CID 115448247
2-[[2-(1-phenylcyclohexyl)acetyl]amino]benzamide
CID 18449632
1-[2-[2-(diethylcarbamoyl)anilino]-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 47704266
2-[2-acetyl-2-(1,2,2-trimethylcyclohexyl)hydrazinyl]benzoic acid
CID 175133593
2-(1-hydroxycyclopentyl)-N-(2-hydroxyphenyl)acetamide
CID 111430337
N-(2-ethylphenyl)-2-(1-hydroxycyclopentyl)acetamide
CID 111430432
CID 170843062
CID 170843062
2-(1-hydroxycyclopentyl)-N-(2-methylsulfanylphenyl)acetamide
CID 111536466

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,2,2-trimethylcyclohexyl)acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(1,2,2-trimethylcyclohexyl)acetyl]amino]benzoic acid (CID 175270088) is 2-[[2-(1,2,2-trimethylcyclohexyl)acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(1,2,2-trimethylcyclohexyl)acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(1,2,2-trimethylcyclohexyl)acetyl]amino]benzoic acid is CC1(C)CCCCC1(C)CC(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-(1,2,2-trimethylcyclohexyl)acetyl]amino]benzoic acid?
The InChIKey is CIXCHYPHVQHQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-17(2)10-6-7-11-18(17,3)12-15(20)19-14-9-5-4-8-13(14)16(21)22/h4-5,8-9H,6-7,10-12H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[2-(1,2,2-trimethylcyclohexyl)acetyl]amino]benzoic acid?
2-[[2-(1,2,2-trimethylcyclohexyl)acetyl]amino]benzoic acid has a molecular weight of 303.40 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,2,2-trimethylcyclohexyl)acetyl]amino]benzoic acid is sourced from PubChem (CID 175270088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).