3-chloro-4-[[2-ethoxyethyl(methyl)carbamoyl]amino]benzoic acid

C13H17ClN2O4 — CID 81058013

IUPAC3-chloro-4-[[2-ethoxyethyl(methyl)carbamoyl]amino]benzoic acid
SMILESCCOCCN(C)C(=O)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C13H17ClN2O4/c1-3-20-7-6-16(2)13(19)15-11-5-4-9(12(17)18)8-10(11)14/h4-5,8H,3,6-7H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyDVLXVQUZKKVTCC-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.54
Rot. Bonds6

About 3-chloro-4-[[2-ethoxyethyl(methyl)carbamoyl]amino]benzoic acid

3-chloro-4-[[2-ethoxyethyl(methyl)carbamoyl]amino]benzoic acid (PubChem CID 81058013) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 3-chloro-4-[[2-ethoxyethyl(methyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[[2-ethoxyethyl(methyl)carbamoyl]amino]benzoic acid
PubChem CID81058013
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name3-chloro-4-[[2-ethoxyethyl(methyl)carbamoyl]amino]benzoic acid
SMILESCCOCCN(C)C(=O)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C13H17ClN2O4/c1-3-20-7-6-16(2)13(19)15-11-5-4-9(12(17)18)8-10(11)14/h4-5,8H,3,6-7H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyDVLXVQUZKKVTCC-UHFFFAOYSA-N
XLogP2.54
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.54
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-[[2-ethoxyethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 81058106
3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoic acid
CID 61186039
3-chloro-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
CID 115986669
3-methyl-4-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]benzoic acid
CID 81035451
3,5-dichloro-4-[[2-methoxyethyl(methyl)carbamoyl]amino]benzoic acid
CID 82833257
2-[[[2-ethoxyethyl(methyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid
CID 114325401
3-(2-chloro-4-methoxyphenyl)-1-[2-(cyclopropylmethoxy)ethyl]-1-methylurea
CID 71972143
3-chloro-4-[(2-hydroxyacetyl)amino]benzoic acid
CID 70643359
4-[[butyl(methyl)carbamoyl]amino]-3,5-dichlorobenzoic acid
CID 82831104
4-[(2-amino-3-methoxypropanoyl)amino]-3-chlorobenzoic acid
CID 81089429
3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid
CID 61429218
4-chloro-3-[[2-(2-ethoxyethylamino)acetyl]amino]benzoic acid
CID 103230103

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[2-ethoxyethyl(methyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 3-chloro-4-[[2-ethoxyethyl(methyl)carbamoyl]amino]benzoic acid (CID 81058013) is 3-chloro-4-[[2-ethoxyethyl(methyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[[2-ethoxyethyl(methyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 3-chloro-4-[[2-ethoxyethyl(methyl)carbamoyl]amino]benzoic acid is CCOCCN(C)C(=O)Nc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[[2-ethoxyethyl(methyl)carbamoyl]amino]benzoic acid?
The InChIKey is DVLXVQUZKKVTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-3-20-7-6-16(2)13(19)15-11-5-4-9(12(17)18)8-10(11)14/h4-5,8H,3,6-7H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-chloro-4-[[2-ethoxyethyl(methyl)carbamoyl]amino]benzoic acid?
3-chloro-4-[[2-ethoxyethyl(methyl)carbamoyl]amino]benzoic acid has a molecular weight of 300.74 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[2-ethoxyethyl(methyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 81058013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).