4-[[carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid

C17H18N2O4 — CID 67078697

IUPAC4-[[carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid
SMILESCOc1ccc(CN(Cc2ccc(C(=O)O)cc2)C(N)=O)cc1
InChIInChI=1S/C17H18N2O4/c1-23-15-8-4-13(5-9-15)11-19(17(18)22)10-12-2-6-14(7-3-12)16(20)21/h2-9H,10-11H2,1H3,(H2,18,22)(H,20,21)
InChIKeyGQNDNAUHZROPDC-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.47
Rot. Bonds6

About 4-[[carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid

4-[[carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid (PubChem CID 67078697) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 4-[[carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid
PubChem CID67078697
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name4-[[carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid
SMILESCOc1ccc(CN(Cc2ccc(C(=O)O)cc2)C(N)=O)cc1
InChIInChI=1S/C17H18N2O4/c1-23-15-8-4-13(5-9-15)11-19(17(18)22)10-12-2-6-14(7-3-12)16(20)21/h2-9H,10-11H2,1H3,(H2,18,22)(H,20,21)
InChIKeyGQNDNAUHZROPDC-UHFFFAOYSA-N
XLogP2.47
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707
4-[(4-methoxyphenyl)methyl-methylamino]benzoic acid
CID 39369991
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid
CID 100553172
dipotassium;hydride;bis(4-methoxybenzoic acid)
CID 174966715
4-[[carbamoyl(methyl)amino]methyl]benzoic acid
CID 23550089
4-[[4-methoxy-N-[(4-methoxyphenyl)methyl]anilino]methyl]benzamide
CID 12031517
4-[benzyl-[(4-methoxyphenyl)methyl]sulfinamoyl]benzoic acid
CID 143767179
2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide
CID 10904936
2-amino-N-ethyl-N-[(4-methoxyphenyl)methyl]-2-methylpropanamide
CID 61266612
ethyl acetate;4-methoxybenzoic acid
CID 158342660

Frequently Asked Questions

What is the IUPAC name of 4-[[carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid (CID 67078697) is 4-[[carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid is COc1ccc(CN(Cc2ccc(C(=O)O)cc2)C(N)=O)cc1.
What is the InChIKey of 4-[[carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid?
The InChIKey is GQNDNAUHZROPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-23-15-8-4-13(5-9-15)11-19(17(18)22)10-12-2-6-14(7-3-12)16(20)21/h2-9H,10-11H2,1H3,(H2,18,22)(H,20,21).
What are the key properties of 4-[[carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid?
4-[[carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid has a molecular weight of 314.34 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 67078697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).