6-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine

C21H24N2 — CID 145058340

IUPAC6-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine
SMILESC=C1CCNc2c(cccc2-c2ccc(/C(C)=C\C)c(C)c2)N1
InChIInChI=1S/C21H24N2/c1-5-14(2)18-10-9-17(13-15(18)3)19-7-6-8-20-21(19)22-12-11-16(4)23-20/h5-10,13,22-23H,4,11-12H2,1-3H3/b14-5-
InChIKeyQKKGOSNZFKKJHF-RZNTYIFUSA-N
MW304.44 g/mol
LogP5.83
Rot. Bonds2

About 6-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine

6-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine (PubChem CID 145058340) has the molecular formula C21H24N2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 6-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name6-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine
PubChem CID145058340
Molecular FormulaC21H24N2
Molecular Weight304.44 g/mol
Exact Mass304.19
IUPAC Name6-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine
SMILESC=C1CCNc2c(cccc2-c2ccc(/C(C)=C\C)c(C)c2)N1
InChIInChI=1S/C21H24N2/c1-5-14(2)18-10-9-17(13-15(18)3)19-7-6-8-20-21(19)22-12-11-16(4)23-20/h5-10,13,22-23H,4,11-12H2,1-3H3/b14-5-
InChIKeyQKKGOSNZFKKJHF-RZNTYIFUSA-N
XLogP5.83
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.44
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 6-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine (CID 145058340) is 6-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 6-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 6-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine is C=C1CCNc2c(cccc2-c2ccc(/C(C)=C\C)c(C)c2)N1.
What is the InChIKey of 6-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine?
The InChIKey is QKKGOSNZFKKJHF-RZNTYIFUSA-N. The full InChI is InChI=1S/C21H24N2/c1-5-14(2)18-10-9-17(13-15(18)3)19-7-6-8-20-21(19)22-12-11-16(4)23-20/h5-10,13,22-23H,4,11-12H2,1-3H3/b14-5-.
What are the key properties of 6-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine?
6-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine has a molecular weight of 304.44 g/mol, XLogP of 5.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 145058340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).