N-[1-(benzotriazol-1-yl)-2-phenylethyl]-4-methoxybenzamide

C22H20N4O2 — CID 3405892

IUPACN-[1-(benzotriazol-1-yl)-2-phenylethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(Cc2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C22H20N4O2/c1-28-18-13-11-17(12-14-18)22(27)23-21(15-16-7-3-2-4-8-16)26-20-10-6-5-9-19(20)24-25-26/h2-14,21H,15H2,1H3,(H,23,27)
InChIKeyFMJAPILUPUUSKV-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.61
Rot. Bonds6

About N-[1-(benzotriazol-1-yl)-2-phenylethyl]-4-methoxybenzamide

N-[1-(benzotriazol-1-yl)-2-phenylethyl]-4-methoxybenzamide (PubChem CID 3405892) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is N-[1-(benzotriazol-1-yl)-2-phenylethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-(benzotriazol-1-yl)-2-phenylethyl]-4-methoxybenzamide
PubChem CID3405892
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC NameN-[1-(benzotriazol-1-yl)-2-phenylethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(Cc2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C22H20N4O2/c1-28-18-13-11-17(12-14-18)22(27)23-21(15-16-7-3-2-4-8-16)26-20-10-6-5-9-19(20)24-25-26/h2-14,21H,15H2,1H3,(H,23,27)
InChIKeyFMJAPILUPUUSKV-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1,2-bis(benzotriazol-1-yl)-2-[(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
CID 10530945
N-[1-(benzotriazol-1-yl)propyl]benzamide
CID 3733737
N-[(1S)-1-(benzotriazol-1-yl)-3-phenylpropyl]pyridine-4-carboxamide
CID 26789621
N-[1,3-bis(benzotriazol-1-yl)propyl]benzamide
CID 4564870
[benzotriazol-1-yl(phenyl)methyl] 4-methoxybenzoate
CID 3743823
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
N-[2-benzamido-1,2-bis(benzotriazol-1-yl)ethyl]benzamide
CID 3504481
N-[1-(benzotriazol-1-yl)ethyl]benzamide
CID 5121940
ethyl (2R)-2-benzamido-2-(benzotriazol-1-yl)acetate
CID 40525614
benzyl (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 177492417
1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide
CID 122647174
4-methoxy-N-(1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl)benzamide
CID 5021960

Frequently Asked Questions

What is the IUPAC name of N-[1-(benzotriazol-1-yl)-2-phenylethyl]-4-methoxybenzamide?
The IUPAC name of N-[1-(benzotriazol-1-yl)-2-phenylethyl]-4-methoxybenzamide (CID 3405892) is N-[1-(benzotriazol-1-yl)-2-phenylethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-(benzotriazol-1-yl)-2-phenylethyl]-4-methoxybenzamide?
The canonical SMILES for N-[1-(benzotriazol-1-yl)-2-phenylethyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(Cc2ccccc2)n2nnc3ccccc32)cc1.
What is the InChIKey of N-[1-(benzotriazol-1-yl)-2-phenylethyl]-4-methoxybenzamide?
The InChIKey is FMJAPILUPUUSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-28-18-13-11-17(12-14-18)22(27)23-21(15-16-7-3-2-4-8-16)26-20-10-6-5-9-19(20)24-25-26/h2-14,21H,15H2,1H3,(H,23,27).
What are the key properties of N-[1-(benzotriazol-1-yl)-2-phenylethyl]-4-methoxybenzamide?
N-[1-(benzotriazol-1-yl)-2-phenylethyl]-4-methoxybenzamide has a molecular weight of 372.43 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzotriazol-1-yl)-2-phenylethyl]-4-methoxybenzamide is sourced from PubChem (CID 3405892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).