(1,2,2-trimethylcyclohexyl) 2-acetamidobenzoate

C18H25NO3 — CID 23371188

IUPAC(1,2,2-trimethylcyclohexyl) 2-acetamidobenzoate
SMILESCC(=O)Nc1ccccc1C(=O)OC1(C)CCCCC1(C)C
InChIInChI=1S/C18H25NO3/c1-13(20)19-15-10-6-5-9-14(15)16(21)22-18(4)12-8-7-11-17(18,2)3/h5-6,9-10H,7-8,11-12H2,1-4H3,(H,19,20)
InChIKeyDTROWQKPZDJELY-UHFFFAOYSA-N
MW303.40 g/mol
LogP4.16
Rot. Bonds3

About (1,2,2-trimethylcyclohexyl) 2-acetamidobenzoate

(1,2,2-trimethylcyclohexyl) 2-acetamidobenzoate (PubChem CID 23371188) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is (1,2,2-trimethylcyclohexyl) 2-acetamidobenzoate.

Molecular Properties

Compound Name(1,2,2-trimethylcyclohexyl) 2-acetamidobenzoate
PubChem CID23371188
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name(1,2,2-trimethylcyclohexyl) 2-acetamidobenzoate
SMILESCC(=O)Nc1ccccc1C(=O)OC1(C)CCCCC1(C)C
InChIInChI=1S/C18H25NO3/c1-13(20)19-15-10-6-5-9-14(15)16(21)22-18(4)12-8-7-11-17(18,2)3/h5-6,9-10H,7-8,11-12H2,1-4H3,(H,19,20)
InChIKeyDTROWQKPZDJELY-UHFFFAOYSA-N
XLogP4.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3,3-trimethylbutan-2-yl 2-acetamidobenzoate
CID 122596329
2-[[2-(1,2,2-trimethylcyclohexyl)acetyl]amino]benzoic acid
CID 175270088
2-acetamidobenzoyl chloride
CID 12520814
CID 170843062
CID 170843062
sodium 2-acetamidobenzoate
CID 23702638
ethyl 2-[[2-(1-aminocyclobutyl)acetyl]amino]benzoate
CID 79854988
methyl 2-[(4-methylpiperidine-4-carbonyl)amino]benzoate
CID 63121892
N-[2-(cyclopropanecarbonyl)phenyl]acetamide
CID 102044050
methyl 2-(2-oxopropanoylamino)benzoate
CID 82127719
2-phenylethyl 2-acetamidobenzoate
CID 150228635
2-(1-methylcyclohexyl)oxycarbonylbenzoic acid
CID 11747408
methyl 2-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]benzoate
CID 20861398

Frequently Asked Questions

What is the IUPAC name of (1,2,2-trimethylcyclohexyl) 2-acetamidobenzoate?
The IUPAC name of (1,2,2-trimethylcyclohexyl) 2-acetamidobenzoate (CID 23371188) is (1,2,2-trimethylcyclohexyl) 2-acetamidobenzoate.
What is the SMILES notation for (1,2,2-trimethylcyclohexyl) 2-acetamidobenzoate?
The canonical SMILES for (1,2,2-trimethylcyclohexyl) 2-acetamidobenzoate is CC(=O)Nc1ccccc1C(=O)OC1(C)CCCCC1(C)C.
What is the InChIKey of (1,2,2-trimethylcyclohexyl) 2-acetamidobenzoate?
The InChIKey is DTROWQKPZDJELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-13(20)19-15-10-6-5-9-14(15)16(21)22-18(4)12-8-7-11-17(18,2)3/h5-6,9-10H,7-8,11-12H2,1-4H3,(H,19,20).
What are the key properties of (1,2,2-trimethylcyclohexyl) 2-acetamidobenzoate?
(1,2,2-trimethylcyclohexyl) 2-acetamidobenzoate has a molecular weight of 303.40 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,2-trimethylcyclohexyl) 2-acetamidobenzoate is sourced from PubChem (CID 23371188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).