3,5-dichloro-4-[[cyclobutylmethyl(methyl)carbamoyl]amino]benzoic acid

C14H16Cl2N2O3 — CID 82811073

IUPAC3,5-dichloro-4-[[cyclobutylmethyl(methyl)carbamoyl]amino]benzoic acid
SMILESCN(CC1CCC1)C(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C14H16Cl2N2O3/c1-18(7-8-3-2-4-8)14(21)17-12-10(15)5-9(13(19)20)6-11(12)16/h5-6,8H,2-4,7H2,1H3,(H,17,21)(H,19,20)
InChIKeyYPQWBKAIZDCLMK-UHFFFAOYSA-N
MW331.20 g/mol
LogP3.96
Rot. Bonds4

About 3,5-dichloro-4-[[cyclobutylmethyl(methyl)carbamoyl]amino]benzoic acid

3,5-dichloro-4-[[cyclobutylmethyl(methyl)carbamoyl]amino]benzoic acid (PubChem CID 82811073) has the molecular formula C14H16Cl2N2O3 and a molecular weight of 331.20 g/mol. Its IUPAC name is 3,5-dichloro-4-[[cyclobutylmethyl(methyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-[[cyclobutylmethyl(methyl)carbamoyl]amino]benzoic acid
PubChem CID82811073
Molecular FormulaC14H16Cl2N2O3
Molecular Weight331.20 g/mol
Exact Mass330.05
IUPAC Name3,5-dichloro-4-[[cyclobutylmethyl(methyl)carbamoyl]amino]benzoic acid
SMILESCN(CC1CCC1)C(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C14H16Cl2N2O3/c1-18(7-8-3-2-4-8)14(21)17-12-10(15)5-9(13(19)20)6-11(12)16/h5-6,8H,2-4,7H2,1H3,(H,17,21)(H,19,20)
InChIKeyYPQWBKAIZDCLMK-UHFFFAOYSA-N
XLogP3.96
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[[cyclobutylmethyl(methyl)carbamoyl]amino]pyridine-3-carboxylic acid
CID 55166012
4-[[cyclopentylmethyl(methyl)carbamoyl]amino]benzoic acid
CID 63656761
4-[[butyl(methyl)carbamoyl]amino]-3,5-dichlorobenzoic acid
CID 82831104
3,5-dichloro-4-[[2-methoxyethyl(methyl)carbamoyl]amino]benzoic acid
CID 82833257
2-[[cyclopropylmethyl(methyl)carbamoyl]amino]-3,5-dimethylbenzoic acid
CID 63112409
2-[[cyclopentylmethyl(methyl)carbamoyl]amino]-5-hydroxybenzoic acid
CID 63657376
4-[[cyclobutylmethyl(methyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 62854589
N-(4-amino-2,6-dichlorophenyl)-2-[cyclobutylmethyl(methyl)amino]acetamide
CID 62861622
2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-5-iodobenzoic acid
CID 63112008
3,5-dichloro-4-[(2-ethylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 82811744
2-chloro-6-[[cyclopropylmethyl(methyl)carbamoyl]amino]benzoic acid
CID 63724321
3,5-dichloro-4-[(2-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 82812003

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[[cyclobutylmethyl(methyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 3,5-dichloro-4-[[cyclobutylmethyl(methyl)carbamoyl]amino]benzoic acid (CID 82811073) is 3,5-dichloro-4-[[cyclobutylmethyl(methyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-[[cyclobutylmethyl(methyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 3,5-dichloro-4-[[cyclobutylmethyl(methyl)carbamoyl]amino]benzoic acid is CN(CC1CCC1)C(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-[[cyclobutylmethyl(methyl)carbamoyl]amino]benzoic acid?
The InChIKey is YPQWBKAIZDCLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O3/c1-18(7-8-3-2-4-8)14(21)17-12-10(15)5-9(13(19)20)6-11(12)16/h5-6,8H,2-4,7H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3,5-dichloro-4-[[cyclobutylmethyl(methyl)carbamoyl]amino]benzoic acid?
3,5-dichloro-4-[[cyclobutylmethyl(methyl)carbamoyl]amino]benzoic acid has a molecular weight of 331.20 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[[cyclobutylmethyl(methyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 82811073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).