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

C24H24N4O2 — CID 44547033

IUPACmethyl 2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1cncn1
InChIInChI=1S/C24H24N4O2/c1-24(2,23(29)30-3)22(28-16-25-15-26-28)18-9-11-20(12-10-18)27-21-13-8-17-6-4-5-7-19(17)14-21/h4-16,22,27H,1-3H3
InChIKeyUXFHVEVFSFZCGS-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.96
Rot. Bonds6

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

methyl 2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoate (PubChem CID 44547033) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoate
PubChem CID44547033
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Namemethyl 2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1cncn1
InChIInChI=1S/C24H24N4O2/c1-24(2,23(29)30-3)22(28-16-25-15-26-28)18-9-11-20(12-10-18)27-21-13-8-17-6-4-5-7-19(17)14-21/h4-16,22,27H,1-3H3
InChIKeyUXFHVEVFSFZCGS-UHFFFAOYSA-N
XLogP4.96
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate
CID 44547183
Butyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate
CID 44547185
3-Imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-1-ylamino)-phenyl]-propionicAcid Methyl Ester
CID 44547336
3-Imidazol-1-yl-2-methyl-3-[4-(naphthalen-2-ylamino)-phenyl]-propionicAcid Methyl Ester
CID 54581365
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
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
Ethyl 7-(4-fluorophenyl)-5-methyl-4-{[(naphthalen-2-YL)carbamoyl]methyl}-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxylate
CID 46270644
ethyl (7R)-7-(4-fluorophenyl)-5-methyl-4-[2-(naphthalen-2-ylamino)-2-oxoethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 92719475
ethyl (7S)-7-(4-fluorophenyl)-5-methyl-4-[2-(naphthalen-2-ylamino)-2-oxoethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 92719476

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoate (CID 44547033) is methyl 2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoate is COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1cncn1.
What is the InChIKey of methyl 2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoate?
The InChIKey is UXFHVEVFSFZCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-24(2,23(29)30-3)22(28-16-25-15-26-28)18-9-11-20(12-10-18)27-21-13-8-17-6-4-5-7-19(17)14-21/h4-16,22,27H,1-3H3.
What are the key properties of methyl 2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoate?
methyl 2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoate has a molecular weight of 400.48 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoate is sourced from PubChem (CID 44547033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).