N-[(3-phenylmethoxyphenyl)methyl]-2H-benzotriazole-5-carboxamide

C21H18N4O2 — CID 60515368

IUPACN-[(3-phenylmethoxyphenyl)methyl]-2H-benzotriazole-5-carboxamide
SMILESO=C(NCc1cccc(OCc2ccccc2)c1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C21H18N4O2/c26-21(17-9-10-19-20(12-17)24-25-23-19)22-13-16-7-4-8-18(11-16)27-14-15-5-2-1-3-6-15/h1-12H,13-14H2,(H,22,26)(H,23,24,25)
InChIKeyOMRXTHPNMLMLEW-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.47
Rot. Bonds6

About N-[(3-phenylmethoxyphenyl)methyl]-2H-benzotriazole-5-carboxamide

N-[(3-phenylmethoxyphenyl)methyl]-2H-benzotriazole-5-carboxamide (PubChem CID 60515368) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is N-[(3-phenylmethoxyphenyl)methyl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-phenylmethoxyphenyl)methyl]-2H-benzotriazole-5-carboxamide
PubChem CID60515368
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC NameN-[(3-phenylmethoxyphenyl)methyl]-2H-benzotriazole-5-carboxamide
SMILESO=C(NCc1cccc(OCc2ccccc2)c1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C21H18N4O2/c26-21(17-9-10-19-20(12-17)24-25-23-19)22-13-16-7-4-8-18(11-16)27-14-15-5-2-1-3-6-15/h1-12H,13-14H2,(H,22,26)(H,23,24,25)
InChIKeyOMRXTHPNMLMLEW-UHFFFAOYSA-N
XLogP3.47
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-methylphenyl)methyl]-3-phenylmethoxybenzamide
CID 50875108
3-(dimethylamino)-N-[(3-phenylmethoxyphenyl)methyl]benzamide
CID 52685710
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[(3-phenylmethoxyphenyl)methyl]benzamide
CID 55846787
N-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-phenylmethoxybenzamide
CID 55637639
N-benzyl-3-[(4-cyanophenyl)methoxy]benzamide
CID 7492266
3,5-dimethyl-N-[(3-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxamide
CID 167782072
4-(dimethylsulfamoyl)-N-[(3-phenylmethoxyphenyl)methyl]benzamide
CID 52685715
N-[[4-(phenoxymethyl)phenyl]methyl]quinoline-6-carboxamide
CID 59192187
N-[(4-phenylmethoxyphenyl)methyl]quinoline-6-carboxamide
CID 58387946
3,4-diphenyl-N-[(3-phenylmethoxyphenyl)methylcarbamoyl]benzamide
CID 141017154
3-nitro-N-[2-oxo-2-[(3-phenylmethoxyphenyl)methylamino]ethyl]benzamide
CID 60515233
N-[[3-[2-(4-phenoxyphenoxy)ethoxy]phenyl]methyl]benzamide
CID 173183648

Frequently Asked Questions

What is the IUPAC name of N-[(3-phenylmethoxyphenyl)methyl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[(3-phenylmethoxyphenyl)methyl]-2H-benzotriazole-5-carboxamide (CID 60515368) is N-[(3-phenylmethoxyphenyl)methyl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[(3-phenylmethoxyphenyl)methyl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[(3-phenylmethoxyphenyl)methyl]-2H-benzotriazole-5-carboxamide is O=C(NCc1cccc(OCc2ccccc2)c1)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-[(3-phenylmethoxyphenyl)methyl]-2H-benzotriazole-5-carboxamide?
The InChIKey is OMRXTHPNMLMLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c26-21(17-9-10-19-20(12-17)24-25-23-19)22-13-16-7-4-8-18(11-16)27-14-15-5-2-1-3-6-15/h1-12H,13-14H2,(H,22,26)(H,23,24,25).
What are the key properties of N-[(3-phenylmethoxyphenyl)methyl]-2H-benzotriazole-5-carboxamide?
N-[(3-phenylmethoxyphenyl)methyl]-2H-benzotriazole-5-carboxamide has a molecular weight of 358.40 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-phenylmethoxyphenyl)methyl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 60515368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).