N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-4-(1,2,4-triazol-1-ylmethyl)benzamide

C21H22ClN5O2 — CID 43038168

IUPACN-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-4-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESCCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C21H22ClN5O2/c1-2-26(13-20(28)24-11-16-5-9-19(22)10-6-16)21(29)18-7-3-17(4-8-18)12-27-15-23-14-25-27/h3-10,14-15H,2,11-13H2,1H3,(H,24,28)
InChIKeyJPCZEVGBNWTHMP-UHFFFAOYSA-N
MW411.89 g/mol
LogP2.76
Rot. Bonds8

About N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-4-(1,2,4-triazol-1-ylmethyl)benzamide

N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-4-(1,2,4-triazol-1-ylmethyl)benzamide (PubChem CID 43038168) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-4-(1,2,4-triazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-4-(1,2,4-triazol-1-ylmethyl)benzamide
PubChem CID43038168
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC NameN-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-4-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESCCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C21H22ClN5O2/c1-2-26(13-20(28)24-11-16-5-9-19(22)10-6-16)21(29)18-7-3-17(4-8-18)12-27-15-23-14-25-27/h3-10,14-15H,2,11-13H2,1H3,(H,24,28)
InChIKeyJPCZEVGBNWTHMP-UHFFFAOYSA-N
XLogP2.76
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethylquinoxaline-6-carboxamide
CID 17410522
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CID 42033517
2-(3,4-dimethylphenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
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N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-methoxybenzamide
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4-(3,4-dimethylphenyl)-4-oxo-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide
CID 18132539
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 41476856
4-[(S)-methylsulfinyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 94588492
2-[(4-methylphenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
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N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(methylsulfonylmethyl)benzamide
CID 8897183
N-[(4-chlorophenyl)methyl]-N',N'-diethylpropanediamide
CID 108946721
5-chloro-2-methoxy-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 18126602
2-(4-propan-2-ylphenoxy)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-4-(1,2,4-triazol-1-ylmethyl)benzamide (CID 43038168) is N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-4-(1,2,4-triazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-4-(1,2,4-triazol-1-ylmethyl)benzamide is CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1ccc(Cn2cncn2)cc1.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The InChIKey is JPCZEVGBNWTHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c1-2-26(13-20(28)24-11-16-5-9-19(22)10-6-16)21(29)18-7-3-17(4-8-18)12-27-15-23-14-25-27/h3-10,14-15H,2,11-13H2,1H3,(H,24,28).
What are the key properties of N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-4-(1,2,4-triazol-1-ylmethyl)benzamide?
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-4-(1,2,4-triazol-1-ylmethyl)benzamide has a molecular weight of 411.89 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-4-(1,2,4-triazol-1-ylmethyl)benzamide is sourced from PubChem (CID 43038168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).