4-(benzotriazol-1-ylmethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylbenzamide

C23H21ClN4O — CID 43057973

IUPAC4-(benzotriazol-1-ylmethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylbenzamide
SMILESCC(c1ccc(Cl)cc1)N(C)C(=O)c1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C23H21ClN4O/c1-16(18-11-13-20(24)14-12-18)27(2)23(29)19-9-7-17(8-10-19)15-28-22-6-4-3-5-21(22)25-26-28/h3-14,16H,15H2,1-2H3
InChIKeyJBBHBCXCAZPMIJ-UHFFFAOYSA-N
MW404.90 g/mol
LogP4.97
Rot. Bonds5

About 4-(benzotriazol-1-ylmethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylbenzamide

4-(benzotriazol-1-ylmethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylbenzamide (PubChem CID 43057973) has the molecular formula C23H21ClN4O and a molecular weight of 404.90 g/mol. Its IUPAC name is 4-(benzotriazol-1-ylmethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-(benzotriazol-1-ylmethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylbenzamide
PubChem CID43057973
Molecular FormulaC23H21ClN4O
Molecular Weight404.90 g/mol
Exact Mass404.14
IUPAC Name4-(benzotriazol-1-ylmethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylbenzamide
SMILESCC(c1ccc(Cl)cc1)N(C)C(=O)c1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C23H21ClN4O/c1-16(18-11-13-20(24)14-12-18)27(2)23(29)19-9-7-17(8-10-19)15-28-22-6-4-3-5-21(22)25-26-28/h3-14,16H,15H2,1-2H3
InChIKeyJBBHBCXCAZPMIJ-UHFFFAOYSA-N
XLogP4.97
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(benzotriazol-1-ylmethyl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 27164974
4-(benzotriazol-1-ylmethyl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide
CID 43060750
1-[(4-chlorophenyl)methyl]benzotriazole
CID 894883
[(1S)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-(benzotriazol-1-ylmethyl)benzoate
CID 126190169
4-(benzotriazol-1-ylmethyl)-N-[(2S)-5-methylhexan-2-yl]benzamide
CID 51883561
4-(benzotriazol-1-ylmethyl)-N-[2-(4-methoxyphenoxy)ethyl]-N-methylbenzamide
CID 17406064
4-(benzotriazol-1-ylmethyl)-N-butyl-N-phenylbenzamide
CID 36667910
4-(benzotriazol-1-ylmethyl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide
CID 9090759
4-(benzotriazol-1-ylmethyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide
CID 46455109
4-(benzotriazol-1-ylmethyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 40988460
[4-(benzotriazol-1-ylmethyl)phenyl] acetate
CID 89269393
4-(benzotriazol-1-ylmethyl)-N-(2-methylphenyl)benzamide
CID 8872279

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-ylmethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylbenzamide?
The IUPAC name of 4-(benzotriazol-1-ylmethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylbenzamide (CID 43057973) is 4-(benzotriazol-1-ylmethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylbenzamide.
What is the SMILES notation for 4-(benzotriazol-1-ylmethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylbenzamide?
The canonical SMILES for 4-(benzotriazol-1-ylmethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylbenzamide is CC(c1ccc(Cl)cc1)N(C)C(=O)c1ccc(Cn2nnc3ccccc32)cc1.
What is the InChIKey of 4-(benzotriazol-1-ylmethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylbenzamide?
The InChIKey is JBBHBCXCAZPMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O/c1-16(18-11-13-20(24)14-12-18)27(2)23(29)19-9-7-17(8-10-19)15-28-22-6-4-3-5-21(22)25-26-28/h3-14,16H,15H2,1-2H3.
What are the key properties of 4-(benzotriazol-1-ylmethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylbenzamide?
4-(benzotriazol-1-ylmethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylbenzamide has a molecular weight of 404.90 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-ylmethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylbenzamide is sourced from PubChem (CID 43057973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).