4-[(2-methoxy-2-methylpropyl)carbamoylamino]-3-methylbenzoic acid

C14H20N2O4 — CID 104763986

IUPAC4-[(2-methoxy-2-methylpropyl)carbamoylamino]-3-methylbenzoic acid
SMILESCOC(C)(C)CNC(=O)Nc1ccc(C(=O)O)cc1C
InChIInChI=1S/C14H20N2O4/c1-9-7-10(12(17)18)5-6-11(9)16-13(19)15-8-14(2,3)20-4/h5-7H,8H2,1-4H3,(H,17,18)(H2,15,16,19)
InChIKeyMTLIJNPHIQWGQW-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.24
Rot. Bonds5

About 4-[(2-methoxy-2-methylpropyl)carbamoylamino]-3-methylbenzoic acid

4-[(2-methoxy-2-methylpropyl)carbamoylamino]-3-methylbenzoic acid (PubChem CID 104763986) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-[(2-methoxy-2-methylpropyl)carbamoylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(2-methoxy-2-methylpropyl)carbamoylamino]-3-methylbenzoic acid
PubChem CID104763986
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name4-[(2-methoxy-2-methylpropyl)carbamoylamino]-3-methylbenzoic acid
SMILESCOC(C)(C)CNC(=O)Nc1ccc(C(=O)O)cc1C
InChIInChI=1S/C14H20N2O4/c1-9-7-10(12(17)18)5-6-11(9)16-13(19)15-8-14(2,3)20-4/h5-7H,8H2,1-4H3,(H,17,18)(H2,15,16,19)
InChIKeyMTLIJNPHIQWGQW-UHFFFAOYSA-N
XLogP2.24
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 104763906
3-methyl-4-(propylcarbamoylamino)benzoic acid
CID 28785867
4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid
CID 61198174
4-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid
CID 61198570
4-(but-3-enylcarbamoylamino)-3-methylbenzoic acid
CID 113465862
3-bromo-4-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 114943447
3-methyl-4-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63957941
2-[(2-methoxy-2-methylpropyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 104763954
4-(3-ethylpentan-3-ylcarbamoylamino)-3-methylbenzoic acid
CID 65042895
4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-3-methylbenzoic acid
CID 62634462
3-methyl-4-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid
CID 62635338
4-chloro-3-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 114943463

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxy-2-methylpropyl)carbamoylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[(2-methoxy-2-methylpropyl)carbamoylamino]-3-methylbenzoic acid (CID 104763986) is 4-[(2-methoxy-2-methylpropyl)carbamoylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(2-methoxy-2-methylpropyl)carbamoylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(2-methoxy-2-methylpropyl)carbamoylamino]-3-methylbenzoic acid is COC(C)(C)CNC(=O)Nc1ccc(C(=O)O)cc1C.
What is the InChIKey of 4-[(2-methoxy-2-methylpropyl)carbamoylamino]-3-methylbenzoic acid?
The InChIKey is MTLIJNPHIQWGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9-7-10(12(17)18)5-6-11(9)16-13(19)15-8-14(2,3)20-4/h5-7H,8H2,1-4H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[(2-methoxy-2-methylpropyl)carbamoylamino]-3-methylbenzoic acid?
4-[(2-methoxy-2-methylpropyl)carbamoylamino]-3-methylbenzoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxy-2-methylpropyl)carbamoylamino]-3-methylbenzoic acid is sourced from PubChem (CID 104763986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).