1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]benzotriazole-5-carboxamide

C23H22N4O3 — CID 53085114

IUPAC1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]benzotriazole-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)nnn3Cc2ccccc2)cc1OC
InChIInChI=1S/C23H22N4O3/c1-29-21-11-8-17(12-22(21)30-2)14-24-23(28)18-9-10-20-19(13-18)25-26-27(20)15-16-6-4-3-5-7-16/h3-13H,14-15H2,1-2H3,(H,24,28)
InChIKeyFLWUNUPUXSXXPM-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.43
Rot. Bonds7

About 1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]benzotriazole-5-carboxamide

1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]benzotriazole-5-carboxamide (PubChem CID 53085114) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]benzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]benzotriazole-5-carboxamide
PubChem CID53085114
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]benzotriazole-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)nnn3Cc2ccccc2)cc1OC
InChIInChI=1S/C23H22N4O3/c1-29-21-11-8-17(12-22(21)30-2)14-24-23(28)18-9-10-20-19(13-18)25-26-27(20)15-16-6-4-3-5-7-16/h3-13H,14-15H2,1-2H3,(H,24,28)
InChIKeyFLWUNUPUXSXXPM-UHFFFAOYSA-N
XLogP3.43
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53111176
N-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53111468
4-(benzotriazol-1-ylmethyl)-N-[(3-methoxyphenyl)methyl]benzamide
CID 9088195
1-[(4-methoxyphenyl)methyl]-N-[(2-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53085070
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide
CID 26775714
N-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 53111173
1-ethyl-N-[(3-phenoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 39021866
N-(3,4-dimethoxyphenyl)-1-[(3-methoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 53085132
1-[(3-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)benzotriazole-5-carboxamide
CID 53199623
N-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]methyl]-3,4-dimethoxybenzamide
CID 2841934
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide
CID 22589914
1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-5-ethylpyrazole-4-carboxamide
CID 78874236

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]benzotriazole-5-carboxamide?
The IUPAC name of 1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]benzotriazole-5-carboxamide (CID 53085114) is 1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]benzotriazole-5-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]benzotriazole-5-carboxamide?
The canonical SMILES for 1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]benzotriazole-5-carboxamide is COc1ccc(CNC(=O)c2ccc3c(c2)nnn3Cc2ccccc2)cc1OC.
What is the InChIKey of 1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]benzotriazole-5-carboxamide?
The InChIKey is FLWUNUPUXSXXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-29-21-11-8-17(12-22(21)30-2)14-24-23(28)18-9-10-20-19(13-18)25-26-27(20)15-16-6-4-3-5-7-16/h3-13H,14-15H2,1-2H3,(H,24,28).
What are the key properties of 1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]benzotriazole-5-carboxamide?
1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]benzotriazole-5-carboxamide has a molecular weight of 402.45 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]benzotriazole-5-carboxamide is sourced from PubChem (CID 53085114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).