2-methoxy-4-(3-methylbutylcarbamoylamino)benzoic acid

C14H20N2O4 — CID 107209358

IUPAC2-methoxy-4-(3-methylbutylcarbamoylamino)benzoic acid
SMILESCOc1cc(NC(=O)NCCC(C)C)ccc1C(=O)O
InChIInChI=1S/C14H20N2O4/c1-9(2)6-7-15-14(19)16-10-4-5-11(13(17)18)12(8-10)20-3/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyQPJVPAIRXFQMRQ-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.56
Rot. Bonds6

About 2-methoxy-4-(3-methylbutylcarbamoylamino)benzoic acid

2-methoxy-4-(3-methylbutylcarbamoylamino)benzoic acid (PubChem CID 107209358) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-methoxy-4-(3-methylbutylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-(3-methylbutylcarbamoylamino)benzoic acid
PubChem CID107209358
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-methoxy-4-(3-methylbutylcarbamoylamino)benzoic acid
SMILESCOc1cc(NC(=O)NCCC(C)C)ccc1C(=O)O
InChIInChI=1S/C14H20N2O4/c1-9(2)6-7-15-14(19)16-10-4-5-11(13(17)18)12(8-10)20-3/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyQPJVPAIRXFQMRQ-UHFFFAOYSA-N
XLogP2.56
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-3-(3-methylbutyl)urea
CID 47195717
1-(3-methylbutyl)-3-(3,4,5-trimethoxyphenyl)urea
CID 51712129
2-methoxy-4-(2,2,2-trifluoroethylcarbamoylamino)benzoic acid
CID 107208858
2-methyl-4-(5-methylhexylcarbamoylamino)benzoic acid
CID 115326412
1-(4-methoxyphenyl)-3-(3-methylbutyl)urea
CID 18884814
2-methoxy-4-(4-methoxypentanoylamino)benzoic acid
CID 107208767
4-(4-aminopentanoylamino)-2-methoxybenzoic acid
CID 107208189
4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-methoxybenzoic acid
CID 107209399
1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]-3-(3-methylbutyl)urea
CID 110303656
2-bromo-5-(5-methylhexylcarbamoylamino)benzoic acid
CID 115326521
4-(carbamoylamino)-2-methoxybenzoic acid
CID 107208856
4-[(3-bromo-4-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid
CID 80541052

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(3-methylbutylcarbamoylamino)benzoic acid?
The IUPAC name of 2-methoxy-4-(3-methylbutylcarbamoylamino)benzoic acid (CID 107209358) is 2-methoxy-4-(3-methylbutylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-methoxy-4-(3-methylbutylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-methoxy-4-(3-methylbutylcarbamoylamino)benzoic acid is COc1cc(NC(=O)NCCC(C)C)ccc1C(=O)O.
What is the InChIKey of 2-methoxy-4-(3-methylbutylcarbamoylamino)benzoic acid?
The InChIKey is QPJVPAIRXFQMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9(2)6-7-15-14(19)16-10-4-5-11(13(17)18)12(8-10)20-3/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-methoxy-4-(3-methylbutylcarbamoylamino)benzoic acid?
2-methoxy-4-(3-methylbutylcarbamoylamino)benzoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(3-methylbutylcarbamoylamino)benzoic acid is sourced from PubChem (CID 107209358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).