3-(2-methoxypropylcarbamoylamino)-4-methylbenzoic acid

C13H18N2O4 — CID 102699684

IUPAC3-(2-methoxypropylcarbamoylamino)-4-methylbenzoic acid
SMILESCOC(C)CNC(=O)Nc1cc(C(=O)O)ccc1C
InChIInChI=1S/C13H18N2O4/c1-8-4-5-10(12(16)17)6-11(8)15-13(18)14-7-9(2)19-3/h4-6,9H,7H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyZHDHQPLVAJNQCT-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.85
Rot. Bonds5

About 3-(2-methoxypropylcarbamoylamino)-4-methylbenzoic acid

3-(2-methoxypropylcarbamoylamino)-4-methylbenzoic acid (PubChem CID 102699684) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-(2-methoxypropylcarbamoylamino)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(2-methoxypropylcarbamoylamino)-4-methylbenzoic acid
PubChem CID102699684
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-(2-methoxypropylcarbamoylamino)-4-methylbenzoic acid
SMILESCOC(C)CNC(=O)Nc1cc(C(=O)O)ccc1C
InChIInChI=1S/C13H18N2O4/c1-8-4-5-10(12(16)17)6-11(8)15-13(18)14-7-9(2)19-3/h4-6,9H,7H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyZHDHQPLVAJNQCT-UHFFFAOYSA-N
XLogP1.85
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-acetyl-2-methylphenyl)-3-(2-methylpropyl)urea
CID 110612624
4-methyl-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid
CID 79195606
3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-methylbenzoic acid
CID 65048714
4-methyl-3-(2-methylprop-2-enylcarbamoylamino)benzoic acid
CID 114618004
3-(2-methoxypropylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
CID 102699731
4-[2-(2-methoxypropylcarbamoylamino)ethyl]benzoic acid
CID 102699691
3-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylbenzoic acid
CID 61198572
3-[(3-carboxy-2-methylbutanoyl)amino]-4-methylbenzoic acid
CID 103497242
4-methyl-3-(2-methylpropylamino)benzoic acid
CID 43727455
4-bromo-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 107814119
4-methoxy-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 63744816
4-methyl-3-(2-methylsulfanylpropanoylamino)benzoic acid
CID 75416580

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxypropylcarbamoylamino)-4-methylbenzoic acid?
The IUPAC name of 3-(2-methoxypropylcarbamoylamino)-4-methylbenzoic acid (CID 102699684) is 3-(2-methoxypropylcarbamoylamino)-4-methylbenzoic acid.
What is the SMILES notation for 3-(2-methoxypropylcarbamoylamino)-4-methylbenzoic acid?
The canonical SMILES for 3-(2-methoxypropylcarbamoylamino)-4-methylbenzoic acid is COC(C)CNC(=O)Nc1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-(2-methoxypropylcarbamoylamino)-4-methylbenzoic acid?
The InChIKey is ZHDHQPLVAJNQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-8-4-5-10(12(16)17)6-11(8)15-13(18)14-7-9(2)19-3/h4-6,9H,7H2,1-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-(2-methoxypropylcarbamoylamino)-4-methylbenzoic acid?
3-(2-methoxypropylcarbamoylamino)-4-methylbenzoic acid has a molecular weight of 266.30 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxypropylcarbamoylamino)-4-methylbenzoic acid is sourced from PubChem (CID 102699684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).