5-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-2-methylbenzoic acid

C14H18N2O5 — CID 63653548

IUPAC5-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-2-methylbenzoic acid
SMILESCOC(=O)CCN(C)C(=O)Nc1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C14H18N2O5/c1-9-4-5-10(8-11(9)13(18)19)15-14(20)16(2)7-6-12(17)21-3/h4-5,8H,6-7H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyFDZAPIOOLJNPJV-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.72
Rot. Bonds5

About 5-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-2-methylbenzoic acid

5-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-2-methylbenzoic acid (PubChem CID 63653548) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 5-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-2-methylbenzoic acid
PubChem CID63653548
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name5-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-2-methylbenzoic acid
SMILESCOC(=O)CCN(C)C(=O)Nc1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C14H18N2O5/c1-9-4-5-10(8-11(9)13(18)19)15-14(20)16(2)7-6-12(17)21-3/h4-5,8H,6-7H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyFDZAPIOOLJNPJV-UHFFFAOYSA-N
XLogP1.72
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[ethyl(methyl)carbamoyl]amino]-2-methylbenzoic acid
CID 63653015
2-methyl-5-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid
CID 63653370
3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]propanoic acid
CID 115378615
2-fluoro-4-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]benzoic acid
CID 107795694
3-fluoro-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]benzoic acid
CID 81499070
4-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]butanoic acid
CID 115378583
5-[bis(prop-2-enyl)carbamoylamino]-2-methylbenzoic acid
CID 63654218
2-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]acetic acid
CID 115378578
5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid
CID 61186407
2-hydroxy-5-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid
CID 112662679
2-chloro-5-[[3-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 114230397
2-methyl-5-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid
CID 63653539

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-2-methylbenzoic acid?
The IUPAC name of 5-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-2-methylbenzoic acid (CID 63653548) is 5-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 5-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-2-methylbenzoic acid is COC(=O)CCN(C)C(=O)Nc1ccc(C)c(C(=O)O)c1.
What is the InChIKey of 5-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-2-methylbenzoic acid?
The InChIKey is FDZAPIOOLJNPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9-4-5-10(8-11(9)13(18)19)15-14(20)16(2)7-6-12(17)21-3/h4-5,8H,6-7H2,1-3H3,(H,15,20)(H,18,19).
What are the key properties of 5-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-2-methylbenzoic acid?
5-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-2-methylbenzoic acid has a molecular weight of 294.31 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 63653548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).