2-methyl-3-[(Z)-4-methylhept-2-en-3-yl]-4,5,7,8-tetrahydro-1,3-benzodiazepine

C18H28N2 — CID 174169853

IUPAC2-methyl-3-[(Z)-4-methylhept-2-en-3-yl]-4,5,7,8-tetrahydro-1,3-benzodiazepine
SMILESC/C=C(/C(C)CCC)N1CCC2=CCCC=C2N=C1C
InChIInChI=1S/C18H28N2/c1-5-9-14(3)18(6-2)20-13-12-16-10-7-8-11-17(16)19-15(20)4/h6,10-11,14H,5,7-9,12-13H2,1-4H3/b18-6-
InChIKeyMJPTXBKIKJWQRS-FXBPXSCXSA-N
MW272.44 g/mol
LogP5.05
Rot. Bonds4

About 2-methyl-3-[(Z)-4-methylhept-2-en-3-yl]-4,5,7,8-tetrahydro-1,3-benzodiazepine

2-methyl-3-[(Z)-4-methylhept-2-en-3-yl]-4,5,7,8-tetrahydro-1,3-benzodiazepine (PubChem CID 174169853) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 2-methyl-3-[(Z)-4-methylhept-2-en-3-yl]-4,5,7,8-tetrahydro-1,3-benzodiazepine.

Molecular Properties

Compound Name2-methyl-3-[(Z)-4-methylhept-2-en-3-yl]-4,5,7,8-tetrahydro-1,3-benzodiazepine
PubChem CID174169853
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name2-methyl-3-[(Z)-4-methylhept-2-en-3-yl]-4,5,7,8-tetrahydro-1,3-benzodiazepine
SMILESC/C=C(/C(C)CCC)N1CCC2=CCCC=C2N=C1C
InChIInChI=1S/C18H28N2/c1-5-9-14(3)18(6-2)20-13-12-16-10-7-8-11-17(16)19-15(20)4/h6,10-11,14H,5,7-9,12-13H2,1-4H3/b18-6-
InChIKeyMJPTXBKIKJWQRS-FXBPXSCXSA-N
XLogP5.05
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.44
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(Z)-4-methylhept-2-en-3-yl]-4,5,7,8-tetrahydro-1,3-benzodiazepine?
The IUPAC name of 2-methyl-3-[(Z)-4-methylhept-2-en-3-yl]-4,5,7,8-tetrahydro-1,3-benzodiazepine (CID 174169853) is 2-methyl-3-[(Z)-4-methylhept-2-en-3-yl]-4,5,7,8-tetrahydro-1,3-benzodiazepine.
What is the SMILES notation for 2-methyl-3-[(Z)-4-methylhept-2-en-3-yl]-4,5,7,8-tetrahydro-1,3-benzodiazepine?
The canonical SMILES for 2-methyl-3-[(Z)-4-methylhept-2-en-3-yl]-4,5,7,8-tetrahydro-1,3-benzodiazepine is C/C=C(/C(C)CCC)N1CCC2=CCCC=C2N=C1C.
What is the InChIKey of 2-methyl-3-[(Z)-4-methylhept-2-en-3-yl]-4,5,7,8-tetrahydro-1,3-benzodiazepine?
The InChIKey is MJPTXBKIKJWQRS-FXBPXSCXSA-N. The full InChI is InChI=1S/C18H28N2/c1-5-9-14(3)18(6-2)20-13-12-16-10-7-8-11-17(16)19-15(20)4/h6,10-11,14H,5,7-9,12-13H2,1-4H3/b18-6-.
What are the key properties of 2-methyl-3-[(Z)-4-methylhept-2-en-3-yl]-4,5,7,8-tetrahydro-1,3-benzodiazepine?
2-methyl-3-[(Z)-4-methylhept-2-en-3-yl]-4,5,7,8-tetrahydro-1,3-benzodiazepine has a molecular weight of 272.44 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(Z)-4-methylhept-2-en-3-yl]-4,5,7,8-tetrahydro-1,3-benzodiazepine is sourced from PubChem (CID 174169853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).