5-(4-butoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine

C27H29N3O — CID 135425707

IUPAC5-(4-butoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
SMILESCCCCOc1ccc(C2=NNC(c3ccc(C)cc3)=Nc3ccc(CC)cc32)cc1
InChIInChI=1S/C27H29N3O/c1-4-6-17-31-23-14-12-21(13-15-23)26-24-18-20(5-2)9-16-25(24)28-27(30-29-26)22-10-7-19(3)8-11-22/h7-16,18H,4-6,17H2,1-3H3,(H,28,30)
InChIKeyMPKUTGCUPVFZMI-UHFFFAOYSA-N
MW411.55 g/mol
LogP6.17
Rot. Bonds7

About 5-(4-butoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine

5-(4-butoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine (PubChem CID 135425707) has the molecular formula C27H29N3O and a molecular weight of 411.55 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name5-(4-butoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
PubChem CID135425707
Molecular FormulaC27H29N3O
Molecular Weight411.55 g/mol
Exact Mass411.23
IUPAC Name5-(4-butoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
SMILESCCCCOc1ccc(C2=NNC(c3ccc(C)cc3)=Nc3ccc(CC)cc32)cc1
InChIInChI=1S/C27H29N3O/c1-4-6-17-31-23-14-12-21(13-15-23)26-24-18-20(5-2)9-16-25(24)28-27(30-29-26)22-10-7-19(3)8-11-22/h7-16,18H,4-6,17H2,1-3H3,(H,28,30)
InChIKeyMPKUTGCUPVFZMI-UHFFFAOYSA-N
XLogP6.17
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-butoxyphenyl)-7-chloro-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135531913
2-(4-bromophenyl)-5-(4-butoxyphenyl)-7-ethoxy-3H-1,3,4-benzotriazepine
CID 135425541
7-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepine
CID 135425560
7-fluoro-2-(4-fluorophenyl)-5-(4-propoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135527519
2-(4-bromophenyl)-7-ethoxy-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135425943
7-ethoxy-5-(4-propoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine
CID 135471040
5-(4-butoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135403301
5-(4-ethoxyphenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135471001
2-(4-ethylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135470974
7-ethoxy-2-(4-methylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425831
2-(4-bromophenyl)-7-ethyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135521169
7-chloro-2-(4-chlorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135425596

Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine?
The IUPAC name of 5-(4-butoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine (CID 135425707) is 5-(4-butoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 5-(4-butoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 5-(4-butoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine is CCCCOc1ccc(C2=NNC(c3ccc(C)cc3)=Nc3ccc(CC)cc32)cc1.
What is the InChIKey of 5-(4-butoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine?
The InChIKey is MPKUTGCUPVFZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O/c1-4-6-17-31-23-14-12-21(13-15-23)26-24-18-20(5-2)9-16-25(24)28-27(30-29-26)22-10-7-19(3)8-11-22/h7-16,18H,4-6,17H2,1-3H3,(H,28,30).
What are the key properties of 5-(4-butoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine?
5-(4-butoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine has a molecular weight of 411.55 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135425707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).