3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoic acid

C13H17ClN2O3 — CID 61186039

IUPAC3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoic acid
SMILESCCCCN(C)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-3-4-7-16(2)13(19)15-11-8-9(12(17)18)5-6-10(11)14/h5-6,8H,3-4,7H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyZZVHYSBHHFHIQM-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.30
Rot. Bonds5

About 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoic acid

3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoic acid (PubChem CID 61186039) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoic acid
PubChem CID61186039
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoic acid
SMILESCCCCN(C)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-3-4-7-16(2)13(19)15-11-8-9(12(17)18)5-6-10(11)14/h5-6,8H,3-4,7H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyZZVHYSBHHFHIQM-UHFFFAOYSA-N
XLogP3.30
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoate
CID 108990819
4-[[butyl(methyl)carbamoyl]amino]-3,5-dichlorobenzoic acid
CID 82831104
4-chloro-3-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid
CID 61196212
5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid
CID 61186407
4-chloro-3-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid
CID 61200648
4-chloro-3-(pentylcarbamoylamino)benzoic acid
CID 61181680
3-chloro-4-[[2-ethoxyethyl(methyl)carbamoyl]amino]benzoic acid
CID 81058013
1-(3-bromopropyl)-3-(2,5-dichlorophenyl)-1-methylurea
CID 106441565
5-chloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
CID 61197584
4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoic acid
CID 103235957
4-chloro-3-[(2-pentylsulfinylacetyl)amino]benzoic acid
CID 107753190
1-butyl-3-(3,4-dichlorophenyl)-1-methylurea;N-phenylacetamide
CID 174814667

Frequently Asked Questions

What is the IUPAC name of 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoic acid?
The IUPAC name of 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoic acid (CID 61186039) is 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoic acid?
The canonical SMILES for 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoic acid is CCCCN(C)C(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoic acid?
The InChIKey is ZZVHYSBHHFHIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-3-4-7-16(2)13(19)15-11-8-9(12(17)18)5-6-10(11)14/h5-6,8H,3-4,7H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoic acid?
3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoic acid has a molecular weight of 284.74 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoic acid is sourced from PubChem (CID 61186039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).