4-methoxy-3-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid

C13H16N2O6 — CID 63742611

IUPAC4-methoxy-3-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid
SMILESCOC(=O)CCNC(=O)Nc1cc(C(=O)O)ccc1OC
InChIInChI=1S/C13H16N2O6/c1-20-10-4-3-8(12(17)18)7-9(10)15-13(19)14-6-5-11(16)21-2/h3-4,7H,5-6H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyFQCBRFAMBDBKOX-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.08
Rot. Bonds6

About 4-methoxy-3-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid

4-methoxy-3-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid (PubChem CID 63742611) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-methoxy-3-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid
PubChem CID63742611
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name4-methoxy-3-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid
SMILESCOC(=O)CCNC(=O)Nc1cc(C(=O)O)ccc1OC
InChIInChI=1S/C13H16N2O6/c1-20-10-4-3-8(12(17)18)7-9(10)15-13(19)14-6-5-11(16)21-2/h3-4,7H,5-6H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyFQCBRFAMBDBKOX-UHFFFAOYSA-N
XLogP1.08
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-3-(propylcarbamoylamino)benzoic acid
CID 63744455
3-[(2-ethoxy-2-oxoethyl)carbamoylamino]-4-methoxybenzoic acid
CID 63744645
4-methoxy-3-(prop-2-enylcarbamoylamino)benzoic acid
CID 63742260
4-methoxy-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 63744816
4-methoxy-3-(2-methylpropanoylamino)benzoic acid
CID 63742748
4-methoxy-3-(propylcarbamothioylamino)benzoic acid
CID 100555293
4-methoxy-N,N-dimethyl-3-(propylcarbamoylamino)benzamide
CID 47325512
4-methoxy-3-(1,2-oxazol-5-ylmethylcarbamoylamino)benzoic acid
CID 106421198
methyl 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]acetate
CID 108875604
3-[1-(dimethylamino)propan-2-ylcarbamoylamino]-4-methoxybenzoic acid
CID 82940017
3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid
CID 43378064
4-methoxy-3-(prop-2-enoylamino)benzoic acid
CID 63742238

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid?
The IUPAC name of 4-methoxy-3-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid (CID 63742611) is 4-methoxy-3-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid?
The canonical SMILES for 4-methoxy-3-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid is COC(=O)CCNC(=O)Nc1cc(C(=O)O)ccc1OC.
What is the InChIKey of 4-methoxy-3-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid?
The InChIKey is FQCBRFAMBDBKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-20-10-4-3-8(12(17)18)7-9(10)15-13(19)14-6-5-11(16)21-2/h3-4,7H,5-6H2,1-2H3,(H,17,18)(H2,14,15,19).
What are the key properties of 4-methoxy-3-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid?
4-methoxy-3-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid has a molecular weight of 296.28 g/mol, XLogP of 1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 63742611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).