4-(4-methoxyphenyl)-2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

C17H20N2O — CID 577333

IUPAC4-(4-methoxyphenyl)-2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
SMILESCOc1ccc(C2CC(C)Nc3ccccc3N2)cc1
InChIInChI=1S/C17H20N2O/c1-12-11-17(13-7-9-14(20-2)10-8-13)19-16-6-4-3-5-15(16)18-12/h3-10,12,17-19H,11H2,1-2H3
InChIKeyLYZHLPUKVGKKCR-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.05
Rot. Bonds2

About 4-(4-methoxyphenyl)-2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

4-(4-methoxyphenyl)-2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine (PubChem CID 577333) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
PubChem CID577333
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name4-(4-methoxyphenyl)-2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
SMILESCOc1ccc(C2CC(C)Nc3ccccc3N2)cc1
InChIInChI=1S/C17H20N2O/c1-12-11-17(13-7-9-14(20-2)10-8-13)19-16-6-4-3-5-15(16)18-12/h3-10,12,17-19H,11H2,1-2H3
InChIKeyLYZHLPUKVGKKCR-UHFFFAOYSA-N
XLogP4.05
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 16740807
(3R)-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 132552157
2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 10107074
(2S)-2-(4-methoxyphenyl)azetidine
CID 55278634
(2S,4S)-2,4-bis(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 102430675
7-methoxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoline
CID 77142132
1-methoxy-4-(3-phenylcyclobutyl)benzene
CID 125465439
4,7-dimethoxy-2-phenyl-1,2,3,4-tetrahydroquinoline
CID 71032679
3-(4-methoxyphenyl)-5-methylthiomorpholine
CID 66217923
(3S,6S)-6-(4-methoxyphenyl)-3-methylpiperidin-2-one
CID 177493796
(2S)-4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 754108
(2R,4S)-2-(4-methoxyphenyl)-4-phenyl-1,2,3,4-tetrahydroquinazoline
CID 129404319

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The IUPAC name of 4-(4-methoxyphenyl)-2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine (CID 577333) is 4-(4-methoxyphenyl)-2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The canonical SMILES for 4-(4-methoxyphenyl)-2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine is COc1ccc(C2CC(C)Nc3ccccc3N2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The InChIKey is LYZHLPUKVGKKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c1-12-11-17(13-7-9-14(20-2)10-8-13)19-16-6-4-3-5-15(16)18-12/h3-10,12,17-19H,11H2,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)-2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
4-(4-methoxyphenyl)-2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine has a molecular weight of 268.36 g/mol, XLogP of 4.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine is sourced from PubChem (CID 577333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).