1-ethyl-N-[(3-phenoxyphenyl)methyl]benzotriazole-5-carboxamide

C22H20N4O2 — CID 39021866

IUPAC1-ethyl-N-[(3-phenoxyphenyl)methyl]benzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)NCc3cccc(Oc4ccccc4)c3)ccc21
InChIInChI=1S/C22H20N4O2/c1-2-26-21-12-11-17(14-20(21)24-25-26)22(27)23-15-16-7-6-10-19(13-16)28-18-8-4-3-5-9-18/h3-14H,2,15H2,1H3,(H,23,27)
InChIKeyHBJLOIBLWDFKCF-UHFFFAOYSA-N
MW372.43 g/mol
LogP4.17
Rot. Bonds6

About 1-ethyl-N-[(3-phenoxyphenyl)methyl]benzotriazole-5-carboxamide

1-ethyl-N-[(3-phenoxyphenyl)methyl]benzotriazole-5-carboxamide (PubChem CID 39021866) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 1-ethyl-N-[(3-phenoxyphenyl)methyl]benzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(3-phenoxyphenyl)methyl]benzotriazole-5-carboxamide
PubChem CID39021866
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name1-ethyl-N-[(3-phenoxyphenyl)methyl]benzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)NCc3cccc(Oc4ccccc4)c3)ccc21
InChIInChI=1S/C22H20N4O2/c1-2-26-21-12-11-17(14-20(21)24-25-26)22(27)23-15-16-7-6-10-19(13-16)28-18-8-4-3-5-9-18/h3-14H,2,15H2,1H3,(H,23,27)
InChIKeyHBJLOIBLWDFKCF-UHFFFAOYSA-N
XLogP4.17
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(ethoxymethyl)phenyl]methyl]-1-ethylbenzotriazole-5-carboxamide
CID 30873001
1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 53085114
[2-(benzylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806129
4-(benzotriazol-1-ylmethyl)-N-[(3-methoxyphenyl)methyl]benzamide
CID 9088195
1-[(3-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)benzotriazole-5-carboxamide
CID 53199623
N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethylbenzotriazole-5-carboxamide
CID 39982088
N-[(2-ethoxy-3-pyridinyl)methyl]-1-ethylbenzotriazole-5-carboxamide
CID 30832500
1-ethyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]benzotriazole-5-carboxamide
CID 86865146
N-butyl-1-ethylbenzotriazole-5-carboxamide
CID 18106233
1-ethyl-N-prop-2-ynylbenzotriazole-5-carboxamide
CID 30600317
1-ethyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzotriazole-5-carboxamide
CID 18119095
4-acetamido-N-[(3-phenoxyphenyl)methyl]benzamide
CID 39022053

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(3-phenoxyphenyl)methyl]benzotriazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-[(3-phenoxyphenyl)methyl]benzotriazole-5-carboxamide (CID 39021866) is 1-ethyl-N-[(3-phenoxyphenyl)methyl]benzotriazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(3-phenoxyphenyl)methyl]benzotriazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[(3-phenoxyphenyl)methyl]benzotriazole-5-carboxamide is CCn1nnc2cc(C(=O)NCc3cccc(Oc4ccccc4)c3)ccc21.
What is the InChIKey of 1-ethyl-N-[(3-phenoxyphenyl)methyl]benzotriazole-5-carboxamide?
The InChIKey is HBJLOIBLWDFKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-2-26-21-12-11-17(14-20(21)24-25-26)22(27)23-15-16-7-6-10-19(13-16)28-18-8-4-3-5-9-18/h3-14H,2,15H2,1H3,(H,23,27).
What are the key properties of 1-ethyl-N-[(3-phenoxyphenyl)methyl]benzotriazole-5-carboxamide?
1-ethyl-N-[(3-phenoxyphenyl)methyl]benzotriazole-5-carboxamide has a molecular weight of 372.43 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(3-phenoxyphenyl)methyl]benzotriazole-5-carboxamide is sourced from PubChem (CID 39021866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).