3,5-dimethyl-2-(pentan-3-ylcarbamoylamino)benzoic acid

C15H22N2O3 — CID 63112633

IUPAC3,5-dimethyl-2-(pentan-3-ylcarbamoylamino)benzoic acid
SMILESCCC(CC)NC(=O)Nc1c(C)cc(C)cc1C(=O)O
InChIInChI=1S/C15H22N2O3/c1-5-11(6-2)16-15(20)17-13-10(4)7-9(3)8-12(13)14(18)19/h7-8,11H,5-6H2,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyZOBCRWQDPCPNHF-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.31
Rot. Bonds5

About 3,5-dimethyl-2-(pentan-3-ylcarbamoylamino)benzoic acid

3,5-dimethyl-2-(pentan-3-ylcarbamoylamino)benzoic acid (PubChem CID 63112633) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3,5-dimethyl-2-(pentan-3-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dimethyl-2-(pentan-3-ylcarbamoylamino)benzoic acid
PubChem CID63112633
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3,5-dimethyl-2-(pentan-3-ylcarbamoylamino)benzoic acid
SMILESCCC(CC)NC(=O)Nc1c(C)cc(C)cc1C(=O)O
InChIInChI=1S/C15H22N2O3/c1-5-11(6-2)16-15(20)17-13-10(4)7-9(3)8-12(13)14(18)19/h7-8,11H,5-6H2,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyZOBCRWQDPCPNHF-UHFFFAOYSA-N
XLogP3.31
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-ethoxypropan-2-ylcarbamoylamino)-3,5-dimethylbenzoic acid
CID 63112547
3,5-dimethyl-2-(2-methylpropylcarbamoylamino)benzoic acid
CID 63112624
2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112385
2-(2,2-dimethylbutanoylamino)-3,5-dimethylbenzoic acid
CID 55176919
2-[(3-amino-3-oxopropyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112521
2-(2-bromoprop-2-enylcarbamoylamino)-3,5-dimethylbenzoic acid
CID 113465144
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112474
2-[(2-ethoxyacetyl)amino]-3,5-dimethylbenzoic acid
CID 55176727
2-[(2-methoxy-2-methylpropyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 104763954
3,5-dimethyl-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid
CID 64687474
3,5-dimethyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]benzoic acid
CID 66475891
(2S)-3-hydroxy-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid
CID 61181326

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-(pentan-3-ylcarbamoylamino)benzoic acid?
The IUPAC name of 3,5-dimethyl-2-(pentan-3-ylcarbamoylamino)benzoic acid (CID 63112633) is 3,5-dimethyl-2-(pentan-3-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3,5-dimethyl-2-(pentan-3-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 3,5-dimethyl-2-(pentan-3-ylcarbamoylamino)benzoic acid is CCC(CC)NC(=O)Nc1c(C)cc(C)cc1C(=O)O.
What is the InChIKey of 3,5-dimethyl-2-(pentan-3-ylcarbamoylamino)benzoic acid?
The InChIKey is ZOBCRWQDPCPNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-5-11(6-2)16-15(20)17-13-10(4)7-9(3)8-12(13)14(18)19/h7-8,11H,5-6H2,1-4H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3,5-dimethyl-2-(pentan-3-ylcarbamoylamino)benzoic acid?
3,5-dimethyl-2-(pentan-3-ylcarbamoylamino)benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-(pentan-3-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 63112633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).