N-[2-(benzotriazol-1-yl)-4,4-diethoxy-1,2-diphenylbutyl]aniline

C32H34N4O2 — CID 10767901

IUPACN-[2-(benzotriazol-1-yl)-4,4-diethoxy-1,2-diphenylbutyl]aniline
SMILESCCOC(CC(c1ccccc1)(C(Nc1ccccc1)c1ccccc1)n1nnc2ccccc21)OCC
InChIInChI=1S/C32H34N4O2/c1-3-37-30(38-4-2)24-32(26-18-10-6-11-19-26,36-29-23-15-14-22-28(29)34-35-36)31(25-16-8-5-9-17-25)33-27-20-12-7-13-21-27/h5-23,30-31,33H,3-4,24H2,1-2H3
InChIKeyHFZWLIXZGLUQTN-UHFFFAOYSA-N
MW506.65 g/mol
LogP6.82
Rot. Bonds12

About N-[2-(benzotriazol-1-yl)-4,4-diethoxy-1,2-diphenylbutyl]aniline

N-[2-(benzotriazol-1-yl)-4,4-diethoxy-1,2-diphenylbutyl]aniline (PubChem CID 10767901) has the molecular formula C32H34N4O2 and a molecular weight of 506.65 g/mol. Its IUPAC name is N-[2-(benzotriazol-1-yl)-4,4-diethoxy-1,2-diphenylbutyl]aniline.

Molecular Properties

Compound NameN-[2-(benzotriazol-1-yl)-4,4-diethoxy-1,2-diphenylbutyl]aniline
PubChem CID10767901
Molecular FormulaC32H34N4O2
Molecular Weight506.65 g/mol
Exact Mass506.27
IUPAC NameN-[2-(benzotriazol-1-yl)-4,4-diethoxy-1,2-diphenylbutyl]aniline
SMILESCCOC(CC(c1ccccc1)(C(Nc1ccccc1)c1ccccc1)n1nnc2ccccc21)OCC
InChIInChI=1S/C32H34N4O2/c1-3-37-30(38-4-2)24-32(26-18-10-6-11-19-26,36-29-23-15-14-22-28(29)34-35-36)31(25-16-8-5-9-17-25)33-27-20-12-7-13-21-27/h5-23,30-31,33H,3-4,24H2,1-2H3
InChIKeyHFZWLIXZGLUQTN-UHFFFAOYSA-N
XLogP6.82
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(1,1-diethoxy-3-phenylsulfanylheptan-3-yl)benzotriazole
CID 5132852
N-[1-(benzotriazol-1-yl)butyl]aniline
CID 14661999
N-[(1R)-2,2-dimethyl-1-phenylpropyl]aniline
CID 66545590
N-(2,2-dimethyl-1-phenylpropyl)aniline
CID 11402191
1-[3,3-diethoxy-1-(3-methylphenyl)propyl]benzotriazole
CID 10497309
1-[(1S)-1-ethoxyprop-2-ynyl]benzotriazole
CID 40527015
3-(benzotriazol-1-yl)-5-butoxy-2-methyl-3-phenoxy-5-phenylpentan-2-ol
CID 3786477
1-(2,3-dibromo-1-ethoxypropyl)benzotriazole
CID 3794280
2-(benzotriazol-1-yl)-2-ethylbutanoic acid
CID 82152137
ethyl (2S,3R)-3-anilino-2-hydroxy-2-methyl-3-phenylpropanoate
CID 102168134
1-[ethoxy-(4-methylphenyl)methyl]benzotriazole
CID 3845399
1-[diethoxyphosphoryl(phenyl)methyl]benzotriazole
CID 3702071

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzotriazol-1-yl)-4,4-diethoxy-1,2-diphenylbutyl]aniline?
The IUPAC name of N-[2-(benzotriazol-1-yl)-4,4-diethoxy-1,2-diphenylbutyl]aniline (CID 10767901) is N-[2-(benzotriazol-1-yl)-4,4-diethoxy-1,2-diphenylbutyl]aniline.
What is the SMILES notation for N-[2-(benzotriazol-1-yl)-4,4-diethoxy-1,2-diphenylbutyl]aniline?
The canonical SMILES for N-[2-(benzotriazol-1-yl)-4,4-diethoxy-1,2-diphenylbutyl]aniline is CCOC(CC(c1ccccc1)(C(Nc1ccccc1)c1ccccc1)n1nnc2ccccc21)OCC.
What is the InChIKey of N-[2-(benzotriazol-1-yl)-4,4-diethoxy-1,2-diphenylbutyl]aniline?
The InChIKey is HFZWLIXZGLUQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O2/c1-3-37-30(38-4-2)24-32(26-18-10-6-11-19-26,36-29-23-15-14-22-28(29)34-35-36)31(25-16-8-5-9-17-25)33-27-20-12-7-13-21-27/h5-23,30-31,33H,3-4,24H2,1-2H3.
What are the key properties of N-[2-(benzotriazol-1-yl)-4,4-diethoxy-1,2-diphenylbutyl]aniline?
N-[2-(benzotriazol-1-yl)-4,4-diethoxy-1,2-diphenylbutyl]aniline has a molecular weight of 506.65 g/mol, XLogP of 6.82, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzotriazol-1-yl)-4,4-diethoxy-1,2-diphenylbutyl]aniline is sourced from PubChem (CID 10767901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).