1-benzyl-3-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

C22H22N2 — CID 79910404

IUPAC1-benzyl-3-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESc1ccc(CN2CC(c3ccccc3)NCc3ccccc32)cc1
InChIInChI=1S/C22H22N2/c1-3-9-18(10-4-1)16-24-17-21(19-11-5-2-6-12-19)23-15-20-13-7-8-14-22(20)24/h1-14,21,23H,15-17H2
InChIKeyQLYJVSOHTNSINX-UHFFFAOYSA-N
MW314.43 g/mol
LogP4.54
Rot. Bonds3

About 1-benzyl-3-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-benzyl-3-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 79910404) has the molecular formula C22H22N2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-benzyl-3-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-benzyl-3-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID79910404
Molecular FormulaC22H22N2
Molecular Weight314.43 g/mol
Exact Mass314.18
IUPAC Name1-benzyl-3-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESc1ccc(CN2CC(c3ccccc3)NCc3ccccc32)cc1
InChIInChI=1S/C22H22N2/c1-3-9-18(10-4-1)16-24-17-21(19-11-5-2-6-12-19)23-15-20-13-7-8-14-22(20)24/h1-14,21,23H,15-17H2
InChIKeyQLYJVSOHTNSINX-UHFFFAOYSA-N
XLogP4.54
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(cyclopropylmethyl)-3-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79906500
1-[(4-chlorophenyl)methyl]-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79015066
(4S)-1-benzyl-4-phenylimidazolidin-2-one
CID 142669129
3-propyl-1-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907109
1-[(4-bromophenyl)methyl]-3-ethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79908034
3-[[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methyl]phenol
CID 129372924
1-benzyl-3,3-diethyl-4,5-dihydro-2H-1,4-benzodiazepine
CID 79909917
3-methyl-1-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79906498
(3S)-1-benzyl-3-phenylpiperazine
CID 51910764
1-benzyl-3-propan-2-yl-3,4-dihydro-2H-quinoline
CID 171430341
3-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methyl]benzonitrile
CID 107388954
1-benzyl-3-phenyl-2,3-dihydroindazole
CID 173105604

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-benzyl-3-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 79910404) is 1-benzyl-3-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-benzyl-3-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-benzyl-3-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is c1ccc(CN2CC(c3ccccc3)NCc3ccccc32)cc1.
What is the InChIKey of 1-benzyl-3-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is QLYJVSOHTNSINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2/c1-3-9-18(10-4-1)16-24-17-21(19-11-5-2-6-12-19)23-15-20-13-7-8-14-22(20)24/h1-14,21,23H,15-17H2.
What are the key properties of 1-benzyl-3-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-benzyl-3-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 314.43 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 79910404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).