3-[[1-(2-ethoxyethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid

C17H23NO4 — CID 120522310

IUPAC3-[[1-(2-ethoxyethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid
SMILESCCOCCC1(C(=O)Nc2cc(C(=O)O)ccc2C)CCC1
InChIInChI=1S/C17H23NO4/c1-3-22-10-9-17(7-4-8-17)16(21)18-14-11-13(15(19)20)6-5-12(14)2/h5-6,11H,3-4,7-10H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyDLIQBBYGRPTWPX-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.23
Rot. Bonds7

About 3-[[1-(2-ethoxyethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid

3-[[1-(2-ethoxyethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid (PubChem CID 120522310) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-[[1-(2-ethoxyethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[1-(2-ethoxyethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid
PubChem CID120522310
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name3-[[1-(2-ethoxyethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid
SMILESCCOCCC1(C(=O)Nc2cc(C(=O)O)ccc2C)CCC1
InChIInChI=1S/C17H23NO4/c1-3-22-10-9-17(7-4-8-17)16(21)18-14-11-13(15(19)20)6-5-12(14)2/h5-6,11H,3-4,7-10H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyDLIQBBYGRPTWPX-UHFFFAOYSA-N
XLogP3.23
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid
CID 115447773
3-[[2-ethoxyethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 81058106
3-[[2-(1-methoxycyclobutyl)acetyl]amino]-4-methylbenzoic acid
CID 103555485
methyl 3-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-methylbenzoate;hydrochloride
CID 119678118
2-[4-[[1-(2-ethoxyethyl)cyclopentanecarbonyl]amino]-2-fluorophenyl]acetic acid
CID 122109763
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
3-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]amino]-4-methylbenzoic acid
CID 119219323
3-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-4-methylbenzoic acid
CID 63219197
4-chloro-3-[[2-(2-ethoxyethylamino)acetyl]amino]benzoic acid
CID 103230103
4-methyl-3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 106979941
4-(3-ethoxypropylamino)-3-methylbenzoic acid
CID 62709939
methyl 4-methyl-3-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopentanecarbonyl]amino]benzoate
CID 17429779

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-ethoxyethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[1-(2-ethoxyethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid (CID 120522310) is 3-[[1-(2-ethoxyethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[1-(2-ethoxyethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[1-(2-ethoxyethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid is CCOCCC1(C(=O)Nc2cc(C(=O)O)ccc2C)CCC1.
What is the InChIKey of 3-[[1-(2-ethoxyethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid?
The InChIKey is DLIQBBYGRPTWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-3-22-10-9-17(7-4-8-17)16(21)18-14-11-13(15(19)20)6-5-12(14)2/h5-6,11H,3-4,7-10H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 3-[[1-(2-ethoxyethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid?
3-[[1-(2-ethoxyethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid has a molecular weight of 305.37 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-ethoxyethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 120522310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).