3-[[4-(N-ethylanilino)phenyl]methylcarbamoylamino]propanoic acid

C19H23N3O3 — CID 122003904

IUPAC3-[[4-(N-ethylanilino)phenyl]methylcarbamoylamino]propanoic acid
SMILESCCN(c1ccccc1)c1ccc(CNC(=O)NCCC(=O)O)cc1
InChIInChI=1S/C19H23N3O3/c1-2-22(16-6-4-3-5-7-16)17-10-8-15(9-11-17)14-21-19(25)20-13-12-18(23)24/h3-11H,2,12-14H2,1H3,(H,23,24)(H2,20,21,25)
InChIKeyPHOXEDQWSSZXCZ-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.12
Rot. Bonds8

About 3-[[4-(N-ethylanilino)phenyl]methylcarbamoylamino]propanoic acid

3-[[4-(N-ethylanilino)phenyl]methylcarbamoylamino]propanoic acid (PubChem CID 122003904) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-[[4-(N-ethylanilino)phenyl]methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(N-ethylanilino)phenyl]methylcarbamoylamino]propanoic acid
PubChem CID122003904
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name3-[[4-(N-ethylanilino)phenyl]methylcarbamoylamino]propanoic acid
SMILESCCN(c1ccccc1)c1ccc(CNC(=O)NCCC(=O)O)cc1
InChIInChI=1S/C19H23N3O3/c1-2-22(16-6-4-3-5-7-16)17-10-8-15(9-11-17)14-21-19(25)20-13-12-18(23)24/h3-11H,2,12-14H2,1H3,(H,23,24)(H2,20,21,25)
InChIKeyPHOXEDQWSSZXCZ-UHFFFAOYSA-N
XLogP3.12
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(N-ethylanilino)phenyl]methyl]-4-(methylamino)butanamide
CID 119805510
N-[[4-(N-ethylanilino)phenyl]methyl]-2-(methylamino)acetamide
CID 119805514
3-[(4-ethoxyphenyl)methylcarbamoylamino]propanoic acid
CID 108884286
1-benzyl-3-[3-(N-methylanilino)propyl]urea
CID 3497237
1-butyl-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 38948989
3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoylamino]propanoic acid
CID 122002229
N-[3-[[4-(diethylaminomethyl)phenyl]methylamino]-3-oxopropyl]benzamide
CID 46655947
N-benzyl-5-(N-ethylanilino)pyridine-3-carboxamide
CID 109231703
1-benzyl-3-[2-(methylamino)ethyl]urea;hydrochloride
CID 155817741
3-(thiophen-3-ylmethylcarbamoylamino)propanoic acid
CID 63244721
1-benzyl-3-[[4-(diethylsulfamoyl)phenyl]methyl]urea
CID 41249851
3-[(3-bromo-4-hydroxyphenyl)methylcarbamoylamino]propanoic acid
CID 122007021

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(N-ethylanilino)phenyl]methylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[[4-(N-ethylanilino)phenyl]methylcarbamoylamino]propanoic acid (CID 122003904) is 3-[[4-(N-ethylanilino)phenyl]methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[4-(N-ethylanilino)phenyl]methylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[[4-(N-ethylanilino)phenyl]methylcarbamoylamino]propanoic acid is CCN(c1ccccc1)c1ccc(CNC(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-(N-ethylanilino)phenyl]methylcarbamoylamino]propanoic acid?
The InChIKey is PHOXEDQWSSZXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-2-22(16-6-4-3-5-7-16)17-10-8-15(9-11-17)14-21-19(25)20-13-12-18(23)24/h3-11H,2,12-14H2,1H3,(H,23,24)(H2,20,21,25).
What are the key properties of 3-[[4-(N-ethylanilino)phenyl]methylcarbamoylamino]propanoic acid?
3-[[4-(N-ethylanilino)phenyl]methylcarbamoylamino]propanoic acid has a molecular weight of 341.41 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(N-ethylanilino)phenyl]methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 122003904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).