3-[[4-(diethylamino)phenyl]methylamino]-3-thiophen-2-ylpropanoic acid

C18H24N2O2S — CID 5063717

IUPAC3-[[4-(diethylamino)phenyl]methylamino]-3-thiophen-2-ylpropanoic acid
SMILESCCN(CC)c1ccc(CNC(CC(=O)O)c2cccs2)cc1
InChIInChI=1S/C18H24N2O2S/c1-3-20(4-2)15-9-7-14(8-10-15)13-19-16(12-18(21)22)17-6-5-11-23-17/h5-11,16,19H,3-4,12-13H2,1-2H3,(H,21,22)
InChIKeyFDSACWOJNYPFDU-UHFFFAOYSA-N
MW332.47 g/mol
LogP3.90
Rot. Bonds9

About 3-[[4-(diethylamino)phenyl]methylamino]-3-thiophen-2-ylpropanoic acid

3-[[4-(diethylamino)phenyl]methylamino]-3-thiophen-2-ylpropanoic acid (PubChem CID 5063717) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 3-[[4-(diethylamino)phenyl]methylamino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[[4-(diethylamino)phenyl]methylamino]-3-thiophen-2-ylpropanoic acid
PubChem CID5063717
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name3-[[4-(diethylamino)phenyl]methylamino]-3-thiophen-2-ylpropanoic acid
SMILESCCN(CC)c1ccc(CNC(CC(=O)O)c2cccs2)cc1
InChIInChI=1S/C18H24N2O2S/c1-3-20(4-2)15-9-7-14(8-10-15)13-19-16(12-18(21)22)17-6-5-11-23-17/h5-11,16,19H,3-4,12-13H2,1-2H3,(H,21,22)
InChIKeyFDSACWOJNYPFDU-UHFFFAOYSA-N
XLogP3.90
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 3-[[4-(diethylamino)phenyl]methylamino]-3-thiophen-2-ylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-Methylphenyl)-6-oxo-2-(2-thienyl)-3-piperidinecarboxylic acid
CID 3703123
3-(4-{[(5-Chlorothiophen-2-yl)methyl]amino}phenyl)propanoic acid
CID 24825493
3-[4-(Thiophene-2-carbonylamino)phenyl]propanoic acid
CID 17341533
5-Oxo-5-((4-(2-oxo-2-((2,2,2-trifluoroethyl)amino)ethyl)phenyl)amino)-3-(thiophen-2-yl)pentanoic acid
CID 71798262
3-[4-(Thiophene-3-carbonylamino)phenyl]propanoic acid
CID 75482469
3-(3-Phenylureido)-3-(thiophen-3-yl)propanoic acid
CID 2824439
{4-[(Thiophen-2-ylacetyl)amino]phenyl}acetic acid
CID 4652743
1-(4-Methylphenyl)-5-oxo-2-(thiophen-2-yl)pyrrolidine-3-carboxylic acid
CID 3720435
N-(4-(dimethylamino)phenethyl)-2-(thiophen-2-yl)acetamide
CID 16889398
N-(3-(4-(dimethylamino)phenyl)propyl)-2-(thiophen-2-yl)acetamide
CID 16889827
N,N-dimethyl-2-{4-[2-(thiophen-2-yl)acetamido]phenyl}acetamide
CID 25861852
methyl N-[4-({[(thiophen-2-yl)methyl]carbamoyl}methyl)phenyl]carbamate
CID 25862681

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(diethylamino)phenyl]methylamino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[[4-(diethylamino)phenyl]methylamino]-3-thiophen-2-ylpropanoic acid (CID 5063717) is 3-[[4-(diethylamino)phenyl]methylamino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[[4-(diethylamino)phenyl]methylamino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[[4-(diethylamino)phenyl]methylamino]-3-thiophen-2-ylpropanoic acid is CCN(CC)c1ccc(CNC(CC(=O)O)c2cccs2)cc1.
What is the InChIKey of 3-[[4-(diethylamino)phenyl]methylamino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is FDSACWOJNYPFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-3-20(4-2)15-9-7-14(8-10-15)13-19-16(12-18(21)22)17-6-5-11-23-17/h5-11,16,19H,3-4,12-13H2,1-2H3,(H,21,22).
What are the key properties of 3-[[4-(diethylamino)phenyl]methylamino]-3-thiophen-2-ylpropanoic acid?
3-[[4-(diethylamino)phenyl]methylamino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 332.47 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(diethylamino)phenyl]methylamino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 5063717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).