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

C23H22N4O2 — CID 54758311

IUPAC2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoic acid
SMILESCC(C)(C(=O)O)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1cncn1
InChIInChI=1S/C23H22N4O2/c1-23(2,22(28)29)21(27-15-24-14-25-27)17-8-10-19(11-9-17)26-20-12-7-16-5-3-4-6-18(16)13-20/h3-15,21,26H,1-2H3,(H,28,29)
InChIKeyCIPZEHKIDTWFSG-UHFFFAOYSA-N
MW386.46 g/mol
LogP4.88
Rot. Bonds6

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

2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoic acid (PubChem CID 54758311) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoic acid
PubChem CID54758311
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoic acid
SMILESCC(C)(C(=O)O)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1cncn1
InChIInChI=1S/C23H22N4O2/c1-23(2,22(28)29)21(27-15-24-14-25-27)17-8-10-19(11-9-17)26-20-12-7-16-5-3-4-6-18(16)13-20/h3-15,21,26H,1-2H3,(H,28,29)
InChIKeyCIPZEHKIDTWFSG-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

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Related Compounds

Methyl 2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoate
CID 44547033
3-Imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoic acid
CID 44547182
N,2,2-trimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 54758312
Methyl 3-[4-(4-acetylanilino)phenyl]-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate
CID 71457688
Methyl 3-(4-anilinophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate
CID 71463058
3-[4-[4-[2-Ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorophenyl]propanoic acid
CID 154686623
2,2-Dimethyl-3-[2-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoic acid
CID 90025818
2,2-Dimethyl-3-[3-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoic acid
CID 90025820
2-{[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl}cyclohexanecarboxylic acid
CID 17349632
3-{[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl}bicyclo[2.2.2]octane-2-carboxylic acid
CID 17349674
cis-(1R,2S)-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27516538
trans-(1S,2S)-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27516540

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoic acid (CID 54758311) is 2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoic acid is CC(C)(C(=O)O)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1cncn1.
What is the InChIKey of 2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoic acid?
The InChIKey is CIPZEHKIDTWFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-23(2,22(28)29)21(27-15-24-14-25-27)17-8-10-19(11-9-17)26-20-12-7-16-5-3-4-6-18(16)13-20/h3-15,21,26H,1-2H3,(H,28,29).
What are the key properties of 2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoic acid?
2,2-dimethyl-3-[4-(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-[4-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoic acid is sourced from PubChem (CID 54758311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).