1-(3-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

C18H20N2 — CID 76982315

IUPAC1-(3-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESC(=Cc1ccccc1)CN1CCNCc2ccccc21
InChIInChI=1S/C18H20N2/c1-2-7-16(8-3-1)9-6-13-20-14-12-19-15-17-10-4-5-11-18(17)20/h1-11,19H,12-15H2
InChIKeyITOIHYWWNPQKPS-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.31
Rot. Bonds3

About 1-(3-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-(3-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 76982315) has the molecular formula C18H20N2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 1-(3-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(3-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID76982315
Molecular FormulaC18H20N2
Molecular Weight264.37 g/mol
Exact Mass264.16
IUPAC Name1-(3-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESC(=Cc1ccccc1)CN1CCNCc2ccccc21
InChIInChI=1S/C18H20N2/c1-2-7-16(8-3-1)9-6-13-20-14-12-19-15-17-10-4-5-11-18(17)20/h1-11,19H,12-15H2
InChIKeyITOIHYWWNPQKPS-UHFFFAOYSA-N
XLogP3.31
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101553
1-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101061
2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanol;dihydrochloride
CID 22238015
1-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101229
1-(3-phenylprop-2-enyl)imidazolidine
CID 161124295
1-(3-fluoropropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 81114013
1-[(4-propan-2-ylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101546
N,N-dimethyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)aniline
CID 63101468
1-(azetidin-1-yl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 63101653
1-[(2,3-dimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101399
2,2-dimethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanoic acid
CID 79621763
1-[(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101230

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-(3-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 76982315) is 1-(3-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-(3-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-(3-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is C(=Cc1ccccc1)CN1CCNCc2ccccc21.
What is the InChIKey of 1-(3-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is ITOIHYWWNPQKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2/c1-2-7-16(8-3-1)9-6-13-20-14-12-19-15-17-10-4-5-11-18(17)20/h1-11,19H,12-15H2.
What are the key properties of 1-(3-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-(3-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 264.37 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 76982315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).