3-[[4-(diethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid

C15H23N3O3 — CID 63180167

IUPAC3-[[4-(diethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid
SMILESCCN(CC)c1ccc(NC(=O)NCC(C)C(=O)O)cc1
InChIInChI=1S/C15H23N3O3/c1-4-18(5-2)13-8-6-12(7-9-13)17-15(21)16-10-11(3)14(19)20/h6-9,11H,4-5,10H2,1-3H3,(H,19,20)(H2,16,17,21)
InChIKeyZLWXPUKICGAGFK-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.38
Rot. Bonds7

About 3-[[4-(diethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid

3-[[4-(diethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid (PubChem CID 63180167) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-[[4-(diethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[4-(diethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid
PubChem CID63180167
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name3-[[4-(diethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid
SMILESCCN(CC)c1ccc(NC(=O)NCC(C)C(=O)O)cc1
InChIInChI=1S/C15H23N3O3/c1-4-18(5-2)13-8-6-12(7-9-13)17-15(21)16-10-11(3)14(19)20/h6-9,11H,4-5,10H2,1-3H3,(H,19,20)(H2,16,17,21)
InChIKeyZLWXPUKICGAGFK-UHFFFAOYSA-N
XLogP2.38
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(dimethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid
CID 62670467
3-[4-(diethylamino)anilino]-2-methylpropanoic acid
CID 63179842
2-methyl-3-[(4-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 62669376
2-methyl-3-[(4-pyrrolidin-1-ylphenyl)carbamoylamino]propanoic acid
CID 63179912
1-[4-(diethylamino)phenyl]-3-[4-(dimethylamino)phenyl]urea
CID 23366297
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 104780150
3-[(3-fluoro-4-methylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 62668647
3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid
CID 62669555
1-[4-(diethylamino)phenyl]-3-hexylurea
CID 71323969
1-[4-(diethylamino)phenyl]-3-[(4-methylphenyl)methyl]urea
CID 108899132
3-[(4-methoxy-3-methylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 62669032
3-[4-(diethylamino)anilino]-3-oxopropanoic acid
CID 62230045

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(diethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[4-(diethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid (CID 63180167) is 3-[[4-(diethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[4-(diethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[4-(diethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid is CCN(CC)c1ccc(NC(=O)NCC(C)C(=O)O)cc1.
What is the InChIKey of 3-[[4-(diethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid?
The InChIKey is ZLWXPUKICGAGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-4-18(5-2)13-8-6-12(7-9-13)17-15(21)16-10-11(3)14(19)20/h6-9,11H,4-5,10H2,1-3H3,(H,19,20)(H2,16,17,21).
What are the key properties of 3-[[4-(diethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid?
3-[[4-(diethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid has a molecular weight of 293.37 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(diethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 63180167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).