4-(benzotriazol-1-ylmethyl)-N-[[2-(phenylmethoxymethyl)phenyl]methyl]benzamide

C29H26N4O2 — CID 46456905

IUPAC4-(benzotriazol-1-ylmethyl)-N-[[2-(phenylmethoxymethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccccc1COCc1ccccc1)c1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C29H26N4O2/c34-29(24-16-14-22(15-17-24)19-33-28-13-7-6-12-27(28)31-32-33)30-18-25-10-4-5-11-26(25)21-35-20-23-8-2-1-3-9-23/h1-17H,18-21H2,(H,30,34)
InChIKeyCOHCNCLEBDKCMK-UHFFFAOYSA-N
MW462.55 g/mol
LogP5.13
Rot. Bonds9

About 4-(benzotriazol-1-ylmethyl)-N-[[2-(phenylmethoxymethyl)phenyl]methyl]benzamide

4-(benzotriazol-1-ylmethyl)-N-[[2-(phenylmethoxymethyl)phenyl]methyl]benzamide (PubChem CID 46456905) has the molecular formula C29H26N4O2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 4-(benzotriazol-1-ylmethyl)-N-[[2-(phenylmethoxymethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-(benzotriazol-1-ylmethyl)-N-[[2-(phenylmethoxymethyl)phenyl]methyl]benzamide
PubChem CID46456905
Molecular FormulaC29H26N4O2
Molecular Weight462.55 g/mol
Exact Mass462.21
IUPAC Name4-(benzotriazol-1-ylmethyl)-N-[[2-(phenylmethoxymethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccccc1COCc1ccccc1)c1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C29H26N4O2/c34-29(24-16-14-22(15-17-24)19-33-28-13-7-6-12-27(28)31-32-33)30-18-25-10-4-5-11-26(25)21-35-20-23-8-2-1-3-9-23/h1-17H,18-21H2,(H,30,34)
InChIKeyCOHCNCLEBDKCMK-UHFFFAOYSA-N
XLogP5.13
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(benzotriazol-1-ylmethyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide
CID 46455109
4-(benzotriazol-1-ylmethyl)-N-[(3-methoxyphenyl)methyl]benzamide
CID 9088195
[4-[[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium
CID 8948581
4-(benzenesulfonylmethyl)-N-[[2-(phenylmethoxymethyl)phenyl]methyl]benzamide
CID 55762787
4-(benzotriazol-1-ylmethyl)-N-[2-(methanesulfonamido)ethyl]benzamide
CID 36907384
4-(benzotriazol-1-ylmethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
CID 46464969
1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 53085114
4-(benzotriazol-1-ylmethyl)-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 9088736
1-[(4-methoxyphenyl)methyl]-N-[(2-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53085070
4-(benzotriazol-1-ylmethyl)-N-pyridin-4-ylbenzamide
CID 27700431
4-(benzotriazol-1-ylmethyl)-N-(2-methylphenyl)benzamide
CID 8872279
4-(benzotriazol-1-ylmethyl)-N-[(2S)-5-methylhexan-2-yl]benzamide
CID 51883561

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-ylmethyl)-N-[[2-(phenylmethoxymethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-(benzotriazol-1-ylmethyl)-N-[[2-(phenylmethoxymethyl)phenyl]methyl]benzamide (CID 46456905) is 4-(benzotriazol-1-ylmethyl)-N-[[2-(phenylmethoxymethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-(benzotriazol-1-ylmethyl)-N-[[2-(phenylmethoxymethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-(benzotriazol-1-ylmethyl)-N-[[2-(phenylmethoxymethyl)phenyl]methyl]benzamide is O=C(NCc1ccccc1COCc1ccccc1)c1ccc(Cn2nnc3ccccc32)cc1.
What is the InChIKey of 4-(benzotriazol-1-ylmethyl)-N-[[2-(phenylmethoxymethyl)phenyl]methyl]benzamide?
The InChIKey is COHCNCLEBDKCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O2/c34-29(24-16-14-22(15-17-24)19-33-28-13-7-6-12-27(28)31-32-33)30-18-25-10-4-5-11-26(25)21-35-20-23-8-2-1-3-9-23/h1-17H,18-21H2,(H,30,34).
What are the key properties of 4-(benzotriazol-1-ylmethyl)-N-[[2-(phenylmethoxymethyl)phenyl]methyl]benzamide?
4-(benzotriazol-1-ylmethyl)-N-[[2-(phenylmethoxymethyl)phenyl]methyl]benzamide has a molecular weight of 462.55 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-ylmethyl)-N-[[2-(phenylmethoxymethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 46456905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).