2-methylidene-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepine

C18H20N2O — CID 155073208

IUPAC2-methylidene-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepine
SMILESC=C1CCNc2cc(OC(C)c3ccccc3)ccc2N1
InChIInChI=1S/C18H20N2O/c1-13-10-11-19-18-12-16(8-9-17(18)20-13)21-14(2)15-6-4-3-5-7-15/h3-9,12,14,19-20H,1,10-11H2,2H3
InChIKeyQSAVCVUQRCIXPB-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.57
Rot. Bonds3

About 2-methylidene-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepine

2-methylidene-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepine (PubChem CID 155073208) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-methylidene-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name2-methylidene-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepine
PubChem CID155073208
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name2-methylidene-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepine
SMILESC=C1CCNc2cc(OC(C)c3ccccc3)ccc2N1
InChIInChI=1S/C18H20N2O/c1-13-10-11-19-18-12-16(8-9-17(18)20-13)21-14(2)15-6-4-3-5-7-15/h3-9,12,14,19-20H,1,10-11H2,2H3
InChIKeyQSAVCVUQRCIXPB-UHFFFAOYSA-N
XLogP4.57
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 2-methylidene-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepine (CID 155073208) is 2-methylidene-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 2-methylidene-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 2-methylidene-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepine is C=C1CCNc2cc(OC(C)c3ccccc3)ccc2N1.
What is the InChIKey of 2-methylidene-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepine?
The InChIKey is QSAVCVUQRCIXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-13-10-11-19-18-12-16(8-9-17(18)20-13)21-14(2)15-6-4-3-5-7-15/h3-9,12,14,19-20H,1,10-11H2,2H3.
What are the key properties of 2-methylidene-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepine?
2-methylidene-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepine has a molecular weight of 280.37 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 155073208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).