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

C17H20N2O — CID 63100409

IUPAC1-[(3-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCOc1cccc(CN2CCNCc3ccccc32)c1
InChIInChI=1S/C17H20N2O/c1-20-16-7-4-5-14(11-16)13-19-10-9-18-12-15-6-2-3-8-17(15)19/h2-8,11,18H,9-10,12-13H2,1H3
InChIKeyICXRXFGYYVRYMA-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.81
Rot. Bonds3

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

1-[(3-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 63100409) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID63100409
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name1-[(3-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCOc1cccc(CN2CCNCc3ccccc32)c1
InChIInChI=1S/C17H20N2O/c1-20-16-7-4-5-14(11-16)13-19-10-9-18-12-15-6-2-3-8-17(15)19/h2-8,11,18H,9-10,12-13H2,1H3
InChIKeyICXRXFGYYVRYMA-UHFFFAOYSA-N
XLogP2.81
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 63100409) is 1-[(3-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is COc1cccc(CN2CCNCc3ccccc32)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is ICXRXFGYYVRYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c1-20-16-7-4-5-14(11-16)13-19-10-9-18-12-15-6-2-3-8-17(15)19/h2-8,11,18H,9-10,12-13H2,1H3.
What are the key properties of 1-[(3-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-[(3-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 268.36 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 63100409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).