3-[4-[2-(dimethylamino)propylcarbamoylamino]phenyl]propanoic acid

C15H23N3O3 — CID 115340854

IUPAC3-[4-[2-(dimethylamino)propylcarbamoylamino]phenyl]propanoic acid
SMILESCC(CNC(=O)Nc1ccc(CCC(=O)O)cc1)N(C)C
InChIInChI=1S/C15H23N3O3/c1-11(18(2)3)10-16-15(21)17-13-7-4-12(5-8-13)6-9-14(19)20/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,19,20)(H2,16,17,21)
InChIKeyXAXBCSLWGNXDIB-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.78
Rot. Bonds7

About 3-[4-[2-(dimethylamino)propylcarbamoylamino]phenyl]propanoic acid

3-[4-[2-(dimethylamino)propylcarbamoylamino]phenyl]propanoic acid (PubChem CID 115340854) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-[4-[2-(dimethylamino)propylcarbamoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(dimethylamino)propylcarbamoylamino]phenyl]propanoic acid
PubChem CID115340854
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name3-[4-[2-(dimethylamino)propylcarbamoylamino]phenyl]propanoic acid
SMILESCC(CNC(=O)Nc1ccc(CCC(=O)O)cc1)N(C)C
InChIInChI=1S/C15H23N3O3/c1-11(18(2)3)10-16-15(21)17-13-7-4-12(5-8-13)6-9-14(19)20/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,19,20)(H2,16,17,21)
InChIKeyXAXBCSLWGNXDIB-UHFFFAOYSA-N
XLogP1.78
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 ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-[2-(dimethylamino)propylcarbamoylamino]-2-pyridinyl]acetic acid
CID 107340627
3-[4-[3-(methylamino)propylcarbamoylamino]phenyl]propanoic acid
CID 115340770
3-[4-(2-methylsulfanylethylcarbamoylamino)phenyl]propanoic acid
CID 115340942
2-[4-(2-methylpropylcarbamoylamino)phenyl]acetic acid
CID 61188287
3-[4-(3-methylpentanoylamino)phenyl]propanoic acid
CID 114873832
3-[4-[2-(methylamino)propanoylamino]phenyl]propanoic acid
CID 115339976
4-[4-(butylcarbamoylamino)phenyl]butanoic acid
CID 68943734
3-[(4-ethylphenyl)carbamoylamino]propanoic acid
CID 28510852
3-[4-[[2-(diethylsulfamoyl)acetyl]amino]phenyl]propanoic acid
CID 119252347
3-[4-(cyclobutylmethylcarbamoylamino)phenyl]propanoic acid
CID 115340644
3-[4-(carboniodidoylamino)phenyl]propanoic acid
CID 145154280
3-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid
CID 115340027

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(dimethylamino)propylcarbamoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(dimethylamino)propylcarbamoylamino]phenyl]propanoic acid (CID 115340854) is 3-[4-[2-(dimethylamino)propylcarbamoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(dimethylamino)propylcarbamoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(dimethylamino)propylcarbamoylamino]phenyl]propanoic acid is CC(CNC(=O)Nc1ccc(CCC(=O)O)cc1)N(C)C.
What is the InChIKey of 3-[4-[2-(dimethylamino)propylcarbamoylamino]phenyl]propanoic acid?
The InChIKey is XAXBCSLWGNXDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-11(18(2)3)10-16-15(21)17-13-7-4-12(5-8-13)6-9-14(19)20/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,19,20)(H2,16,17,21).
What are the key properties of 3-[4-[2-(dimethylamino)propylcarbamoylamino]phenyl]propanoic acid?
3-[4-[2-(dimethylamino)propylcarbamoylamino]phenyl]propanoic acid has a molecular weight of 293.37 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(dimethylamino)propylcarbamoylamino]phenyl]propanoic acid is sourced from PubChem (CID 115340854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).