4-(benzotriazol-1-ylmethyl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide

C25H24N4O2 — CID 9090759

IUPAC4-(benzotriazol-1-ylmethyl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide
SMILESC=CCOc1ccc(CN(C)C(=O)c2ccc(Cn3nnc4ccccc43)cc2)cc1
InChIInChI=1S/C25H24N4O2/c1-3-16-31-22-14-10-19(11-15-22)17-28(2)25(30)21-12-8-20(9-13-21)18-29-24-7-5-4-6-23(24)26-27-29/h3-15H,1,16-18H2,2H3
InChIKeyZNKMNUZNEXTCTP-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.32
Rot. Bonds8

About 4-(benzotriazol-1-ylmethyl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide

4-(benzotriazol-1-ylmethyl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide (PubChem CID 9090759) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-(benzotriazol-1-ylmethyl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-(benzotriazol-1-ylmethyl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide
PubChem CID9090759
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name4-(benzotriazol-1-ylmethyl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide
SMILESC=CCOc1ccc(CN(C)C(=O)c2ccc(Cn3nnc4ccccc43)cc2)cc1
InChIInChI=1S/C25H24N4O2/c1-3-16-31-22-14-10-19(11-15-22)17-28(2)25(30)21-12-8-20(9-13-21)18-29-24-7-5-4-6-23(24)26-27-29/h3-15H,1,16-18H2,2H3
InChIKeyZNKMNUZNEXTCTP-UHFFFAOYSA-N
XLogP4.32
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(benzotriazol-1-ylmethyl)-N-[2-(4-methoxyphenoxy)ethyl]-N-methylbenzamide
CID 17406064
[4-(benzotriazol-1-ylmethyl)phenyl] acetate
CID 89269393
4-(benzotriazol-1-ylmethyl)-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 9088736
4-(benzotriazol-1-ylmethyl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide
CID 43060750
2-hydroxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide
CID 31180128
4-(benzotriazol-1-ylmethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylbenzamide
CID 43057973
4-(benzotriazol-1-ylmethyl)-N-butyl-N-phenylbenzamide
CID 36667910
4-(benzotriazol-1-ylmethyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide
CID 46455109
(E)-3-(1-benzyltriazol-4-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]prop-2-enamide
CID 9090755
4-bromo-3,5-dimethoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide
CID 9090762
3-benzamido-N,4-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide
CID 46410979
3-amino-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]pyrazine-2-carboxamide
CID 46577740

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-ylmethyl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide?
The IUPAC name of 4-(benzotriazol-1-ylmethyl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide (CID 9090759) is 4-(benzotriazol-1-ylmethyl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide.
What is the SMILES notation for 4-(benzotriazol-1-ylmethyl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide?
The canonical SMILES for 4-(benzotriazol-1-ylmethyl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide is C=CCOc1ccc(CN(C)C(=O)c2ccc(Cn3nnc4ccccc43)cc2)cc1.
What is the InChIKey of 4-(benzotriazol-1-ylmethyl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide?
The InChIKey is ZNKMNUZNEXTCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-3-16-31-22-14-10-19(11-15-22)17-28(2)25(30)21-12-8-20(9-13-21)18-29-24-7-5-4-6-23(24)26-27-29/h3-15H,1,16-18H2,2H3.
What are the key properties of 4-(benzotriazol-1-ylmethyl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide?
4-(benzotriazol-1-ylmethyl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide has a molecular weight of 412.49 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-ylmethyl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide is sourced from PubChem (CID 9090759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).