4-[2-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-oxoethyl]-3-methylbenzoic acid

C18H25NO4 — CID 167982576

IUPAC4-[2-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-oxoethyl]-3-methylbenzoic acid
SMILESCCC1(O)CCC(NC(=O)Cc2ccc(C(=O)O)cc2C)CC1
InChIInChI=1S/C18H25NO4/c1-3-18(23)8-6-15(7-9-18)19-16(20)11-13-4-5-14(17(21)22)10-12(13)2/h4-5,10,15,23H,3,6-9,11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyIRGICQZSOWDFHO-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.44
Rot. Bonds5

About 4-[2-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-oxoethyl]-3-methylbenzoic acid

4-[2-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-oxoethyl]-3-methylbenzoic acid (PubChem CID 167982576) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 4-[2-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-oxoethyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-oxoethyl]-3-methylbenzoic acid
PubChem CID167982576
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name4-[2-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-oxoethyl]-3-methylbenzoic acid
SMILESCCC1(O)CCC(NC(=O)Cc2ccc(C(=O)O)cc2C)CC1
InChIInChI=1S/C18H25NO4/c1-3-18(23)8-6-15(7-9-18)19-16(20)11-13-4-5-14(17(21)22)10-12(13)2/h4-5,10,15,23H,3,6-9,11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyIRGICQZSOWDFHO-UHFFFAOYSA-N
XLogP2.44
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-(4-ethyl-4-hydroxycyclohexyl)-4-methylbenzamide
CID 75399365
4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-methylbenzoic acid
CID 63212554
2-(4-bromo-2-methylphenyl)-N-cyclopropylacetamide
CID 166638837
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
N-cyclohexyl-2-(2,4-dimethylphenyl)acetamide
CID 56922648
3-methyl-4-(methylaminomethyl)benzoic acid
CID 117219353
4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylbenzoic acid
CID 91397175
3-methyl-4-[(2-propylpiperidin-1-yl)methyl]benzoic acid
CID 114485591
4-(fluoromethyl)-3-methylbenzoic acid
CID 91883690
3-[[4-(cyclopentylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid
CID 91646228
4-[2-[4-hydroxy-4-(oxolan-3-yl)piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid
CID 166275480
3-methyl-4-[(4-propylazepan-1-yl)methyl]benzoic acid
CID 114485554

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-oxoethyl]-3-methylbenzoic acid?
The IUPAC name of 4-[2-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-oxoethyl]-3-methylbenzoic acid (CID 167982576) is 4-[2-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-oxoethyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[2-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-oxoethyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[2-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-oxoethyl]-3-methylbenzoic acid is CCC1(O)CCC(NC(=O)Cc2ccc(C(=O)O)cc2C)CC1.
What is the InChIKey of 4-[2-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-oxoethyl]-3-methylbenzoic acid?
The InChIKey is IRGICQZSOWDFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-3-18(23)8-6-15(7-9-18)19-16(20)11-13-4-5-14(17(21)22)10-12(13)2/h4-5,10,15,23H,3,6-9,11H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-[2-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-oxoethyl]-3-methylbenzoic acid?
4-[2-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-oxoethyl]-3-methylbenzoic acid has a molecular weight of 319.40 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-oxoethyl]-3-methylbenzoic acid is sourced from PubChem (CID 167982576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).