4-[[3-methoxypropylcarbamoyl(methyl)amino]methyl]benzoic acid

C14H20N2O4 — CID 61196142

IUPAC4-[[3-methoxypropylcarbamoyl(methyl)amino]methyl]benzoic acid
SMILESCOCCCNC(=O)N(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H20N2O4/c1-16(14(19)15-8-3-9-20-2)10-11-4-6-12(7-5-11)13(17)18/h4-7H,3,8-10H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyYYYFCJAGWCWWNV-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.56
Rot. Bonds7

About 4-[[3-methoxypropylcarbamoyl(methyl)amino]methyl]benzoic acid

4-[[3-methoxypropylcarbamoyl(methyl)amino]methyl]benzoic acid (PubChem CID 61196142) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-[[3-methoxypropylcarbamoyl(methyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-methoxypropylcarbamoyl(methyl)amino]methyl]benzoic acid
PubChem CID61196142
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name4-[[3-methoxypropylcarbamoyl(methyl)amino]methyl]benzoic acid
SMILESCOCCCNC(=O)N(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H20N2O4/c1-16(14(19)15-8-3-9-20-2)10-11-4-6-12(7-5-11)13(17)18/h4-7H,3,8-10H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyYYYFCJAGWCWWNV-UHFFFAOYSA-N
XLogP1.56
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-(3-methoxypropyl)-1-methylurea
CID 108988118
4-[[2-carbamoyloxyethylcarbamoyl(methyl)amino]methyl]benzoic acid
CID 83205895
4-[[2-(dimethylamino)ethylcarbamoyl-methylamino]methyl]benzoic acid
CID 61187959
4-[[3-methoxypropanoyl(methyl)amino]methyl]benzoic acid
CID 62588550
4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-methylamino]methyl]benzoic acid
CID 60978071
4-[[methyl(2-methylprop-2-enylcarbamoyl)amino]methyl]benzoic acid
CID 114617979
1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(3-propan-2-yloxypropyl)urea
CID 86925078
N-[3-[[benzyl(methyl)carbamoyl]amino]propyl]-4-fluorobenzamide
CID 56787694
4-[[methyl(propan-2-ylcarbamoyl)amino]methyl]benzoic acid
CID 60977930
4-[3-(2-methoxyethoxy)propylcarbamoyl]benzoic acid
CID 103790262
4-N-benzyl-2-N-(3-methoxypropyl)-4-N-methylpyridine-2,4-dicarboxamide
CID 109082654
4-[[benzyl(methyl)carbamoyl]amino]butanoic acid
CID 28511357

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methoxypropylcarbamoyl(methyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[3-methoxypropylcarbamoyl(methyl)amino]methyl]benzoic acid (CID 61196142) is 4-[[3-methoxypropylcarbamoyl(methyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-methoxypropylcarbamoyl(methyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[3-methoxypropylcarbamoyl(methyl)amino]methyl]benzoic acid is COCCCNC(=O)N(C)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-methoxypropylcarbamoyl(methyl)amino]methyl]benzoic acid?
The InChIKey is YYYFCJAGWCWWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-16(14(19)15-8-3-9-20-2)10-11-4-6-12(7-5-11)13(17)18/h4-7H,3,8-10H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 4-[[3-methoxypropylcarbamoyl(methyl)amino]methyl]benzoic acid?
4-[[3-methoxypropylcarbamoyl(methyl)amino]methyl]benzoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methoxypropylcarbamoyl(methyl)amino]methyl]benzoic acid is sourced from PubChem (CID 61196142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).