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

C19H22N2O5 — CID 108891353

IUPAC4-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]benzoic acid
SMILESCOc1ccc(CCNC(=O)NCc2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C19H22N2O5/c1-25-16-8-5-13(11-17(16)26-2)9-10-20-19(24)21-12-14-3-6-15(7-4-14)18(22)23/h3-8,11H,9-10,12H2,1-2H3,(H,22,23)(H2,20,21,24)
InChIKeyQZOFABWHGQFAKV-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.44
Rot. Bonds8

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

4-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]benzoic acid (PubChem CID 108891353) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is 4-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]benzoic acid
PubChem CID108891353
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name4-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]benzoic acid
SMILESCOc1ccc(CCNC(=O)NCc2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C19H22N2O5/c1-25-16-8-5-13(11-17(16)26-2)9-10-20-19(24)21-12-14-3-6-15(7-4-14)18(22)23/h3-8,11H,9-10,12H2,1-2H3,(H,22,23)(H2,20,21,24)
InChIKeyQZOFABWHGQFAKV-UHFFFAOYSA-N
XLogP2.44
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]benzoate
CID 55473296
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
4-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]benzoic acid
CID 108891296
4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic acid
CID 3713118
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 108891449
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 51290944
1-[2-(4-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891454
1-[2-(4-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891453
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38210357
N-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]propyl]formamide
CID 108891394
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
CID 10467430
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxypropyl)urea
CID 108891349

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]benzoic acid (CID 108891353) is 4-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]benzoic acid is COc1ccc(CCNC(=O)NCc2ccc(C(=O)O)cc2)cc1OC.
What is the InChIKey of 4-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]benzoic acid?
The InChIKey is QZOFABWHGQFAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-25-16-8-5-13(11-17(16)26-2)9-10-20-19(24)21-12-14-3-6-15(7-4-14)18(22)23/h3-8,11H,9-10,12H2,1-2H3,(H,22,23)(H2,20,21,24).
What are the key properties of 4-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]benzoic acid?
4-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]benzoic acid has a molecular weight of 358.39 g/mol, XLogP of 2.44, 8 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]methyl]benzoic acid is sourced from PubChem (CID 108891353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).