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

C16H18N2O — CID 16740807

IUPAC4-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
SMILESCOc1ccc(C2CCNc3ccccc3N2)cc1
InChIInChI=1S/C16H18N2O/c1-19-13-8-6-12(7-9-13)14-10-11-17-15-4-2-3-5-16(15)18-14/h2-9,14,17-18H,10-11H2,1H3
InChIKeyPOEVZLDQHFVKQX-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.66
Rot. Bonds2

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

4-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine (PubChem CID 16740807) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
PubChem CID16740807
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name4-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
SMILESCOc1ccc(C2CCNc3ccccc3N2)cc1
InChIInChI=1S/C16H18N2O/c1-19-13-8-6-12(7-9-13)14-10-11-17-15-4-2-3-5-16(15)18-14/h2-9,14,17-18H,10-11H2,1H3
InChIKeyPOEVZLDQHFVKQX-UHFFFAOYSA-N
XLogP3.66
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.66
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-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 2771647
4-(4-methoxyphenyl)-2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 577333
2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 10107074
(2S)-2-(4-methoxyphenyl)azetidine
CID 55278634
(3R)-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 132552157
7-methoxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoline
CID 77142132
4-(4-methoxyphenyl)-1,3-diazinane
CID 123665094
3-[(4R)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-4-yl]phenol
CID 40637861
(2S)-2-(4-fluorophenyl)-1,2,3,4-tetrahydroquinoxaline
CID 171063111
2-[[4-(2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-4-yl)anilino]methylidene]propanedinitrile
CID 168541860
(2S)-4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 754108
(3S,5S)-5-(4-methoxyphenyl)-3-phenylpiperazin-2-one
CID 132820348

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The IUPAC name of 4-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine (CID 16740807) is 4-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine.
What is the SMILES notation for 4-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The canonical SMILES for 4-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine is COc1ccc(C2CCNc3ccccc3N2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The InChIKey is POEVZLDQHFVKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c1-19-13-8-6-12(7-9-13)14-10-11-17-15-4-2-3-5-16(15)18-14/h2-9,14,17-18H,10-11H2,1H3.
What are the key properties of 4-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
4-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine has a molecular weight of 254.33 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine is sourced from PubChem (CID 16740807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).