4-[[[2-(2-methoxyethylamino)phenyl]methylcarbamoylamino]methyl]benzoic acid

C19H23N3O4 — CID 122020245

IUPAC4-[[[2-(2-methoxyethylamino)phenyl]methylcarbamoylamino]methyl]benzoic acid
SMILESCOCCNc1ccccc1CNC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H23N3O4/c1-26-11-10-20-17-5-3-2-4-16(17)13-22-19(25)21-12-14-6-8-15(9-7-14)18(23)24/h2-9,20H,10-13H2,1H3,(H,23,24)(H2,21,22,25)
InChIKeyLXEZGCFGQVIRHA-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.44
Rot. Bonds9

About 4-[[[2-(2-methoxyethylamino)phenyl]methylcarbamoylamino]methyl]benzoic acid

4-[[[2-(2-methoxyethylamino)phenyl]methylcarbamoylamino]methyl]benzoic acid (PubChem CID 122020245) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-[[[2-(2-methoxyethylamino)phenyl]methylcarbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(2-methoxyethylamino)phenyl]methylcarbamoylamino]methyl]benzoic acid
PubChem CID122020245
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name4-[[[2-(2-methoxyethylamino)phenyl]methylcarbamoylamino]methyl]benzoic acid
SMILESCOCCNc1ccccc1CNC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H23N3O4/c1-26-11-10-20-17-5-3-2-4-16(17)13-22-19(25)21-12-14-6-8-15(9-7-14)18(23)24/h2-9,20H,10-13H2,1H3,(H,23,24)(H2,21,22,25)
InChIKeyLXEZGCFGQVIRHA-UHFFFAOYSA-N
XLogP2.44
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-3,3-dimethylbutan-2-yl]-3-[[2-(2-methoxyethylamino)phenyl]methyl]urea
CID 97068849
1-[(2R)-3,3-dimethylbutan-2-yl]-3-[[2-(2-methoxyethylamino)phenyl]methyl]urea
CID 97068850
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
N-[[2-(2-methoxyethylamino)phenyl]methyl]-2-(methylamino)acetamide;hydrochloride
CID 120704967
4-[[2-(2-methylphenyl)ethylcarbamoylamino]methyl]benzoic acid
CID 108899701
2-(azepan-1-yl)-N-[[2-(2-methoxyethylamino)phenyl]methyl]propanamide
CID 71916980
N-benzyl-6-(2-methoxyethylamino)pyridine-3-carboxamide
CID 109152863
4-[[[(2R)-1-methoxypropan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122008675
4-(benzamidomethyl)benzoic acid
CID 10879683
4-[(2-methoxycarbonylanilino)methyl]benzoic acid
CID 65348011
4-[[2-[2-(dimethylamino)ethyl]anilino]methyl]benzoic acid
CID 122033254
N-[4-[(2-methoxyethylcarbamoylamino)methyl]phenyl]-2-methylpropanamide
CID 38154617

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(2-methoxyethylamino)phenyl]methylcarbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(2-methoxyethylamino)phenyl]methylcarbamoylamino]methyl]benzoic acid (CID 122020245) is 4-[[[2-(2-methoxyethylamino)phenyl]methylcarbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(2-methoxyethylamino)phenyl]methylcarbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(2-methoxyethylamino)phenyl]methylcarbamoylamino]methyl]benzoic acid is COCCNc1ccccc1CNC(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[2-(2-methoxyethylamino)phenyl]methylcarbamoylamino]methyl]benzoic acid?
The InChIKey is LXEZGCFGQVIRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-26-11-10-20-17-5-3-2-4-16(17)13-22-19(25)21-12-14-6-8-15(9-7-14)18(23)24/h2-9,20H,10-13H2,1H3,(H,23,24)(H2,21,22,25).
What are the key properties of 4-[[[2-(2-methoxyethylamino)phenyl]methylcarbamoylamino]methyl]benzoic acid?
4-[[[2-(2-methoxyethylamino)phenyl]methylcarbamoylamino]methyl]benzoic acid has a molecular weight of 357.41 g/mol, XLogP of 2.44, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(2-methoxyethylamino)phenyl]methylcarbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122020245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).