2,2-dimethyl-3-[2-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoic acid

C23H22N4O2 — CID 90025818

IUPAC2,2-dimethyl-3-[2-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoic acid
SMILESCC(C)(C(=O)O)C(c1ccccc1Nc1ccc2ccccc2c1)n1cncn1
InChIInChI=1S/C23H22N4O2/c1-23(2,22(28)29)21(27-15-24-14-25-27)19-9-5-6-10-20(19)26-18-12-11-16-7-3-4-8-17(16)13-18/h3-15,21,26H,1-2H3,(H,28,29)
InChIKeyFCXPWTYIWZAQPC-UHFFFAOYSA-N
MW386.46 g/mol
LogP4.88
Rot. Bonds6

About 2,2-dimethyl-3-[2-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoic acid

2,2-dimethyl-3-[2-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoic acid (PubChem CID 90025818) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2,2-dimethyl-3-[2-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[2-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoic acid
PubChem CID90025818
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name2,2-dimethyl-3-[2-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoic acid
SMILESCC(C)(C(=O)O)C(c1ccccc1Nc1ccc2ccccc2c1)n1cncn1
InChIInChI=1S/C23H22N4O2/c1-23(2,22(28)29)21(27-15-24-14-25-27)19-9-5-6-10-20(19)26-18-12-11-16-7-3-4-8-17(16)13-18/h3-15,21,26H,1-2H3,(H,28,29)
InChIKeyFCXPWTYIWZAQPC-UHFFFAOYSA-N
XLogP4.88
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,2-dimethyl-3-[2-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)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

Methyl 2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoate
CID 44547033
N,2,2-trimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 54758312
4-[4-[2-Carboxy-2-methyl-1-(1,2,4-triazol-1-yl)propyl]anilino]benzoic acid
CID 71459597
Methyl 3-(4-anilinophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate
CID 71463058
2,2-Dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoic acid
CID 54758311
3-[4-[4-[2-Ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorophenyl]propanoic acid
CID 154686623
2,2-Dimethyl-3-[3-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoic acid
CID 90025820
4-[[3-Methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509892
4-[3-(1,2,4-Triazol-1-ylmethyl)anilino]cyclohexane-1-carboxylic acid
CID 121655069
4-[4-(1,2,4-Triazol-1-ylmethyl)anilino]cyclohexane-1-carboxylic acid
CID 121655102
2-[2,2-Dimethyl-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]cyclobutyl]acetic acid
CID 167985841

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[2-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[2-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoic acid (CID 90025818) is 2,2-dimethyl-3-[2-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[2-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[2-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoic acid is CC(C)(C(=O)O)C(c1ccccc1Nc1ccc2ccccc2c1)n1cncn1.
What is the InChIKey of 2,2-dimethyl-3-[2-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoic acid?
The InChIKey is FCXPWTYIWZAQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-23(2,22(28)29)21(27-15-24-14-25-27)19-9-5-6-10-20(19)26-18-12-11-16-7-3-4-8-17(16)13-18/h3-15,21,26H,1-2H3,(H,28,29).
What are the key properties of 2,2-dimethyl-3-[2-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoic acid?
2,2-dimethyl-3-[2-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoic acid has a molecular weight of 386.46 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[2-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoic acid is sourced from PubChem (CID 90025818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).