4-[[[(2,4-dimethoxyphenyl)methyl-methylcarbamoyl]amino]methyl]benzoic acid

C19H22N2O5 — CID 122019707

IUPAC4-[[[(2,4-dimethoxyphenyl)methyl-methylcarbamoyl]amino]methyl]benzoic acid
SMILESCOc1ccc(CN(C)C(=O)NCc2ccc(C(=O)O)cc2)c(OC)c1
InChIInChI=1S/C19H22N2O5/c1-21(12-15-8-9-16(25-2)10-17(15)26-3)19(24)20-11-13-4-6-14(7-5-13)18(22)23/h4-10H,11-12H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyCLQAEWSLEAETRL-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.74
Rot. Bonds7

About 4-[[[(2,4-dimethoxyphenyl)methyl-methylcarbamoyl]amino]methyl]benzoic acid

4-[[[(2,4-dimethoxyphenyl)methyl-methylcarbamoyl]amino]methyl]benzoic acid (PubChem CID 122019707) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is 4-[[[(2,4-dimethoxyphenyl)methyl-methylcarbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(2,4-dimethoxyphenyl)methyl-methylcarbamoyl]amino]methyl]benzoic acid
PubChem CID122019707
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name4-[[[(2,4-dimethoxyphenyl)methyl-methylcarbamoyl]amino]methyl]benzoic acid
SMILESCOc1ccc(CN(C)C(=O)NCc2ccc(C(=O)O)cc2)c(OC)c1
InChIInChI=1S/C19H22N2O5/c1-21(12-15-8-9-16(25-2)10-17(15)26-3)19(24)20-11-13-4-6-14(7-5-13)18(22)23/h4-10H,11-12H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyCLQAEWSLEAETRL-UHFFFAOYSA-N
XLogP2.74
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[cyclopropylmethyl-[(2,4-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid
CID 122020500
4-[[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid
CID 122019601
(2,4-dimethoxyphenyl)methyl-methylcarbamic acid
CID 115170960
N-butan-2-yl-4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide
CID 111296061
2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111296736
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxy-N-methylbenzamide
CID 18111734
(2,4-dimethoxyphenyl)methyl-methylcarbamothioic S-acid
CID 115170104
1-[(2,4-dimethoxyphenyl)methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-1,2-dimethylguanidine
CID 111296037
N,N-diethyl-4-[[[(4-methoxyphenyl)methyl-methylcarbamoyl]amino]methyl]benzamide
CID 55795743
4-[3-[2-(2,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]benzoic acid
CID 119182295
N-(benzylcarbamoyl)-2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetamide
CID 2698946
N-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 94687468

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2,4-dimethoxyphenyl)methyl-methylcarbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(2,4-dimethoxyphenyl)methyl-methylcarbamoyl]amino]methyl]benzoic acid (CID 122019707) is 4-[[[(2,4-dimethoxyphenyl)methyl-methylcarbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(2,4-dimethoxyphenyl)methyl-methylcarbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(2,4-dimethoxyphenyl)methyl-methylcarbamoyl]amino]methyl]benzoic acid is COc1ccc(CN(C)C(=O)NCc2ccc(C(=O)O)cc2)c(OC)c1.
What is the InChIKey of 4-[[[(2,4-dimethoxyphenyl)methyl-methylcarbamoyl]amino]methyl]benzoic acid?
The InChIKey is CLQAEWSLEAETRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-21(12-15-8-9-16(25-2)10-17(15)26-3)19(24)20-11-13-4-6-14(7-5-13)18(22)23/h4-10H,11-12H2,1-3H3,(H,20,24)(H,22,23).
What are the key properties of 4-[[[(2,4-dimethoxyphenyl)methyl-methylcarbamoyl]amino]methyl]benzoic acid?
4-[[[(2,4-dimethoxyphenyl)methyl-methylcarbamoyl]amino]methyl]benzoic acid has a molecular weight of 358.39 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2,4-dimethoxyphenyl)methyl-methylcarbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122019707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).