3-(3,4-dimethylphenyl)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid

C16H21N3O2 — CID 166253816

IUPAC3-(3,4-dimethylphenyl)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid
SMILESCc1ccc(CC(NCc2cncn2C)C(=O)O)cc1C
InChIInChI=1S/C16H21N3O2/c1-11-4-5-13(6-12(11)2)7-15(16(20)21)18-9-14-8-17-10-19(14)3/h4-6,8,10,15,18H,7,9H2,1-3H3,(H,20,21)
InChIKeyNDRNDGXHYDZCGA-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.82
Rot. Bonds6

About 3-(3,4-dimethylphenyl)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid

3-(3,4-dimethylphenyl)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid (PubChem CID 166253816) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid
PubChem CID166253816
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-(3,4-dimethylphenyl)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid
SMILESCc1ccc(CC(NCc2cncn2C)C(=O)O)cc1C
InChIInChI=1S/C16H21N3O2/c1-11-4-5-13(6-12(11)2)7-15(16(20)21)18-9-14-8-17-10-19(14)3/h4-6,8,10,15,18H,7,9H2,1-3H3,(H,20,21)
InChIKeyNDRNDGXHYDZCGA-UHFFFAOYSA-N
XLogP1.82
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(3,4-dimethylphenyl)-2-[(3-methylimidazol-4-yl)methylamino]propanoic 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

(2S)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid
CID 83193799
(2R)-2-[(3-methylimidazol-4-yl)methylamino]-3-phenylpropan-1-ol
CID 104922833
2-cyclopropyl-2-[(3-methylimidazol-4-yl)methylamino]acetic acid
CID 66116524
2-[(3,4-dimethylphenyl)methylamino]pentanoic acid
CID 54977543
(2R)-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 94240670
2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-methylimidazol-4-yl)propanoic acid
CID 70506411
2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol
CID 62998061
(2S)-2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol
CID 104980400
N,N-dimethyl-2-[(3-methylimidazol-4-yl)methylamino]propanamide
CID 63002220
2-[(3,4-dimethylphenyl)methylamino]propanoic acid
CID 61499358
(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid
CID 67703673
2-[(3-methylimidazol-4-yl)methylamino]propan-1-ol
CID 66117228

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid?
The IUPAC name of 3-(3,4-dimethylphenyl)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid (CID 166253816) is 3-(3,4-dimethylphenyl)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid?
The canonical SMILES for 3-(3,4-dimethylphenyl)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid is Cc1ccc(CC(NCc2cncn2C)C(=O)O)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid?
The InChIKey is NDRNDGXHYDZCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11-4-5-13(6-12(11)2)7-15(16(20)21)18-9-14-8-17-10-19(14)3/h4-6,8,10,15,18H,7,9H2,1-3H3,(H,20,21).
What are the key properties of 3-(3,4-dimethylphenyl)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid?
3-(3,4-dimethylphenyl)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid has a molecular weight of 287.36 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid is sourced from PubChem (CID 166253816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).