4-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]benzoic acid

C18H20N2O5 — CID 108891296

IUPAC4-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]benzoic acid
SMILESCOc1ccc(CCNC(=O)Nc2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C18H20N2O5/c1-24-15-8-3-12(11-16(15)25-2)9-10-19-18(23)20-14-6-4-13(5-7-14)17(21)22/h3-8,11H,9-10H2,1-2H3,(H,21,22)(H2,19,20,23)
InChIKeyXRJNJQAOGWXFKC-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.77
Rot. Bonds7

About 4-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]benzoic acid

4-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]benzoic acid (PubChem CID 108891296) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 4-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]benzoic acid
PubChem CID108891296
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name4-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]benzoic acid
SMILESCOc1ccc(CCNC(=O)Nc2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C18H20N2O5/c1-24-15-8-3-12(11-16(15)25-2)9-10-19-18(23)20-14-6-4-13(5-7-14)17(21)22/h3-8,11H,9-10H2,1-2H3,(H,21,22)(H2,19,20,23)
InChIKeyXRJNJQAOGWXFKC-UHFFFAOYSA-N
XLogP2.77
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]benzoic acid
CID 108891353
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxy-3-methylphenyl)urea
CID 60544439
4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic acid
CID 3713118
1-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylurea
CID 48559749
1-(3-bromo-4-methylphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108989692
4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]benzoic acid
CID 2738551
1-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 32523814
N-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]phenyl]furan-2-carboxamide
CID 32521036
1-(2,6-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108867817
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,3-dimethylquinoxalin-6-yl)urea
CID 108885476
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylindol-5-yl)urea
CID 121239700

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]benzoic acid?
The IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]benzoic acid (CID 108891296) is 4-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 4-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 4-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]benzoic acid is COc1ccc(CCNC(=O)Nc2ccc(C(=O)O)cc2)cc1OC.
What is the InChIKey of 4-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]benzoic acid?
The InChIKey is XRJNJQAOGWXFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-24-15-8-3-12(11-16(15)25-2)9-10-19-18(23)20-14-6-4-13(5-7-14)17(21)22/h3-8,11H,9-10H2,1-2H3,(H,21,22)(H2,19,20,23).
What are the key properties of 4-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]benzoic acid?
4-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]benzoic acid has a molecular weight of 344.37 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 108891296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).