3-chloro-4-(3,3-dimethylbutan-2-ylcarbamoylamino)benzoic acid

C14H19ClN2O3 — CID 104829282

IUPAC3-chloro-4-(3,3-dimethylbutan-2-ylcarbamoylamino)benzoic acid
SMILESCC(NC(=O)Nc1ccc(C(=O)O)cc1Cl)C(C)(C)C
InChIInChI=1S/C14H19ClN2O3/c1-8(14(2,3)4)16-13(20)17-11-6-5-9(12(18)19)7-10(11)15/h5-8H,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyILEDVYXRXWFFHL-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.59
Rot. Bonds3

About 3-chloro-4-(3,3-dimethylbutan-2-ylcarbamoylamino)benzoic acid

3-chloro-4-(3,3-dimethylbutan-2-ylcarbamoylamino)benzoic acid (PubChem CID 104829282) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 3-chloro-4-(3,3-dimethylbutan-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(3,3-dimethylbutan-2-ylcarbamoylamino)benzoic acid
PubChem CID104829282
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name3-chloro-4-(3,3-dimethylbutan-2-ylcarbamoylamino)benzoic acid
SMILESCC(NC(=O)Nc1ccc(C(=O)O)cc1Cl)C(C)(C)C
InChIInChI=1S/C14H19ClN2O3/c1-8(14(2,3)4)16-13(20)17-11-6-5-9(12(18)19)7-10(11)15/h5-8H,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyILEDVYXRXWFFHL-UHFFFAOYSA-N
XLogP3.59
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-(3-methylbutan-2-ylamino)benzoic acid
CID 63088614
(2S)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61194468
2-(3,3-dimethylbutan-2-ylcarbamoylamino)-4-fluorobenzoic acid
CID 104829407
2-(3,3-dimethylbutan-2-ylcarbamoylamino)-5-methoxybenzoic acid
CID 104829305
3-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
CID 79245289
4-[2-(aminomethyl)butanoylamino]-3-chlorobenzoic acid
CID 65228370
4-chloro-3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63926936
3-chloro-4-[(2-hydroxyacetyl)amino]benzoic acid
CID 70643359
4-(but-2-enoylamino)-3-chlorobenzoic acid
CID 77034162
4-chloro-3-(pentan-3-ylcarbamoylamino)benzoic acid
CID 61189022
4-[[(2S)-2-amino-2-phenylacetyl]amino]-3-chlorobenzoic acid
CID 103869601
3-chloro-4-(piperidin-1-ylcarbamoylamino)benzoic acid
CID 83019821

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3,3-dimethylbutan-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 3-chloro-4-(3,3-dimethylbutan-2-ylcarbamoylamino)benzoic acid (CID 104829282) is 3-chloro-4-(3,3-dimethylbutan-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-chloro-4-(3,3-dimethylbutan-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-chloro-4-(3,3-dimethylbutan-2-ylcarbamoylamino)benzoic acid is CC(NC(=O)Nc1ccc(C(=O)O)cc1Cl)C(C)(C)C.
What is the InChIKey of 3-chloro-4-(3,3-dimethylbutan-2-ylcarbamoylamino)benzoic acid?
The InChIKey is ILEDVYXRXWFFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-8(14(2,3)4)16-13(20)17-11-6-5-9(12(18)19)7-10(11)15/h5-8H,1-4H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-chloro-4-(3,3-dimethylbutan-2-ylcarbamoylamino)benzoic acid?
3-chloro-4-(3,3-dimethylbutan-2-ylcarbamoylamino)benzoic acid has a molecular weight of 298.77 g/mol, XLogP of 3.59, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3,3-dimethylbutan-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 104829282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).