N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide

C25H28N4O — CID 45169721

IUPACN-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide
SMILESCN(CC1(c2ccccc2)CC1(C)C)C(=O)c1cn(C/C=C/c2ccccc2)nn1
InChIInChI=1S/C25H28N4O/c1-24(2)18-25(24,21-14-8-5-9-15-21)19-28(3)23(30)22-17-29(27-26-22)16-10-13-20-11-6-4-7-12-20/h4-15,17H,16,18-19H2,1-3H3/b13-10+
InChIKeyMWUMXBDOQXLORG-JLHYYAGUSA-N
MW400.53 g/mol
LogP4.43
Rot. Bonds7

About N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide

N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide (PubChem CID 45169721) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide
PubChem CID45169721
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC NameN-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide
SMILESCN(CC1(c2ccccc2)CC1(C)C)C(=O)c1cn(C/C=C/c2ccccc2)nn1
InChIInChI=1S/C25H28N4O/c1-24(2)18-25(24,21-14-8-5-9-15-21)19-28(3)23(30)22-17-29(27-26-22)16-10-13-20-11-6-4-7-12-20/h4-15,17H,16,18-19H2,1-3H3/b13-10+
InChIKeyMWUMXBDOQXLORG-JLHYYAGUSA-N
XLogP4.43
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide?
The IUPAC name of N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide (CID 45169721) is N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide.
What is the SMILES notation for N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide?
The canonical SMILES for N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide is CN(CC1(c2ccccc2)CC1(C)C)C(=O)c1cn(C/C=C/c2ccccc2)nn1.
What is the InChIKey of N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide?
The InChIKey is MWUMXBDOQXLORG-JLHYYAGUSA-N. The full InChI is InChI=1S/C25H28N4O/c1-24(2)18-25(24,21-14-8-5-9-15-21)19-28(3)23(30)22-17-29(27-26-22)16-10-13-20-11-6-4-7-12-20/h4-15,17H,16,18-19H2,1-3H3/b13-10+.
What are the key properties of N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide?
N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide has a molecular weight of 400.53 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide is sourced from PubChem (CID 45169721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).