3-(2,3,3-trimethylbutylcarbamoylamino)benzoic acid

C15H22N2O3 — CID 83144469

IUPAC3-(2,3,3-trimethylbutylcarbamoylamino)benzoic acid
SMILESCC(CNC(=O)Nc1cccc(C(=O)O)c1)C(C)(C)C
InChIInChI=1S/C15H22N2O3/c1-10(15(2,3)4)9-16-14(20)17-12-7-5-6-11(8-12)13(18)19/h5-8,10H,9H2,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyYWIMHUQLQGHQJP-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.19
Rot. Bonds4

About 3-(2,3,3-trimethylbutylcarbamoylamino)benzoic acid

3-(2,3,3-trimethylbutylcarbamoylamino)benzoic acid (PubChem CID 83144469) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-(2,3,3-trimethylbutylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-(2,3,3-trimethylbutylcarbamoylamino)benzoic acid
PubChem CID83144469
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-(2,3,3-trimethylbutylcarbamoylamino)benzoic acid
SMILESCC(CNC(=O)Nc1cccc(C(=O)O)c1)C(C)(C)C
InChIInChI=1S/C15H22N2O3/c1-10(15(2,3)4)9-16-14(20)17-12-7-5-6-11(8-12)13(18)19/h5-8,10H,9H2,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyYWIMHUQLQGHQJP-UHFFFAOYSA-N
XLogP3.19
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(1-aminoethyl)phenyl]-3-(2,3,3-trimethylbutyl)urea
CID 83147014
1-(3-acetylphenyl)-3-[(2R)-3-hydroxy-2-methylpropyl]urea
CID 94819199
3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63925725
methyl 3-(2-methylpropylcarbamoylamino)benzoate
CID 39732859
3-[3-(methylamino)propylcarbamoylamino]benzoic acid
CID 61404161
1-(3-acetylphenyl)-3-(2-ethoxypropyl)urea
CID 115662968
3-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]benzoic acid
CID 61192307
N-ethyl-3-(2-methylpropylcarbamoylamino)benzamide
CID 47200674
N-(3-acetylphenyl)-3,4,4-trimethylpentanamide
CID 55260812
3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid
CID 62852213
3-(2,2,4-trimethylpentanoylamino)benzoic acid
CID 120686917
3-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid
CID 61192316

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3-trimethylbutylcarbamoylamino)benzoic acid?
The IUPAC name of 3-(2,3,3-trimethylbutylcarbamoylamino)benzoic acid (CID 83144469) is 3-(2,3,3-trimethylbutylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-(2,3,3-trimethylbutylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-(2,3,3-trimethylbutylcarbamoylamino)benzoic acid is CC(CNC(=O)Nc1cccc(C(=O)O)c1)C(C)(C)C.
What is the InChIKey of 3-(2,3,3-trimethylbutylcarbamoylamino)benzoic acid?
The InChIKey is YWIMHUQLQGHQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10(15(2,3)4)9-16-14(20)17-12-7-5-6-11(8-12)13(18)19/h5-8,10H,9H2,1-4H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-(2,3,3-trimethylbutylcarbamoylamino)benzoic acid?
3-(2,3,3-trimethylbutylcarbamoylamino)benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3-trimethylbutylcarbamoylamino)benzoic acid is sourced from PubChem (CID 83144469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).