4-(benzotriazol-1-ylmethyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide

C22H22N6O — CID 46455109

IUPAC4-(benzotriazol-1-ylmethyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide
SMILESCN(C)c1ncccc1CNC(=O)c1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C22H22N6O/c1-27(2)21-18(6-5-13-23-21)14-24-22(29)17-11-9-16(10-12-17)15-28-20-8-4-3-7-19(20)25-26-28/h3-13H,14-15H2,1-2H3,(H,24,29)
InChIKeyHPCBVBODHGHERH-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.87
Rot. Bonds6

About 4-(benzotriazol-1-ylmethyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide

4-(benzotriazol-1-ylmethyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide (PubChem CID 46455109) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 4-(benzotriazol-1-ylmethyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide.

Molecular Properties

Compound Name4-(benzotriazol-1-ylmethyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide
PubChem CID46455109
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name4-(benzotriazol-1-ylmethyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide
SMILESCN(C)c1ncccc1CNC(=O)c1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C22H22N6O/c1-27(2)21-18(6-5-13-23-21)14-24-22(29)17-11-9-16(10-12-17)15-28-20-8-4-3-7-19(20)25-26-28/h3-13H,14-15H2,1-2H3,(H,24,29)
InChIKeyHPCBVBODHGHERH-UHFFFAOYSA-N
XLogP2.87
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 55692569
[4-[[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium
CID 8948581
4-(benzotriazol-1-ylmethyl)-N-[[2-(phenylmethoxymethyl)phenyl]methyl]benzamide
CID 46456905
4-(benzotriazol-1-ylmethyl)-N-[(3-methoxyphenyl)methyl]benzamide
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CID 36907384
4-(benzotriazol-1-ylmethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
CID 46464969
4-(benzotriazol-1-ylmethyl)-N-pyridin-4-ylbenzamide
CID 27700431
4-(benzotriazol-1-ylmethyl)-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 9088736
4-(benzotriazol-1-ylmethyl)-N-(2-methylphenyl)benzamide
CID 8872279
4-(benzotriazol-1-ylmethyl)-N-[(2S)-5-methylhexan-2-yl]benzamide
CID 51883561
4-(benzotriazol-1-ylmethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylbenzamide
CID 43057973
1-[(4-methoxyphenyl)methyl]-N-[(2-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53085070

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-ylmethyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide?
The IUPAC name of 4-(benzotriazol-1-ylmethyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide (CID 46455109) is 4-(benzotriazol-1-ylmethyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide.
What is the SMILES notation for 4-(benzotriazol-1-ylmethyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide?
The canonical SMILES for 4-(benzotriazol-1-ylmethyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide is CN(C)c1ncccc1CNC(=O)c1ccc(Cn2nnc3ccccc32)cc1.
What is the InChIKey of 4-(benzotriazol-1-ylmethyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide?
The InChIKey is HPCBVBODHGHERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-27(2)21-18(6-5-13-23-21)14-24-22(29)17-11-9-16(10-12-17)15-28-20-8-4-3-7-19(20)25-26-28/h3-13H,14-15H2,1-2H3,(H,24,29).
What are the key properties of 4-(benzotriazol-1-ylmethyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide?
4-(benzotriazol-1-ylmethyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide has a molecular weight of 386.46 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-ylmethyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide is sourced from PubChem (CID 46455109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).