3-methyl-1-(1-methylpiperidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

C16H25N3 — CID 82245847

IUPAC3-methyl-1-(1-methylpiperidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCC1CN(C2CCN(C)CC2)c2ccccc2CN1
InChIInChI=1S/C16H25N3/c1-13-12-19(15-7-9-18(2)10-8-15)16-6-4-3-5-14(16)11-17-13/h3-6,13,15,17H,7-12H2,1-2H3
InChIKeyHWTYFTAEXVVLDF-UHFFFAOYSA-N
MW259.40 g/mol
LogP2.08
Rot. Bonds1

About 3-methyl-1-(1-methylpiperidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

3-methyl-1-(1-methylpiperidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 82245847) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is 3-methyl-1-(1-methylpiperidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name3-methyl-1-(1-methylpiperidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID82245847
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name3-methyl-1-(1-methylpiperidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCC1CN(C2CCN(C)CC2)c2ccccc2CN1
InChIInChI=1S/C16H25N3/c1-13-12-19(15-7-9-18(2)10-8-15)16-6-4-3-5-14(16)11-17-13/h3-6,13,15,17H,7-12H2,1-2H3
InChIKeyHWTYFTAEXVVLDF-UHFFFAOYSA-N
XLogP2.08
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1-methylpiperidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 3-methyl-1-(1-methylpiperidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 82245847) is 3-methyl-1-(1-methylpiperidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 3-methyl-1-(1-methylpiperidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 3-methyl-1-(1-methylpiperidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is CC1CN(C2CCN(C)CC2)c2ccccc2CN1.
What is the InChIKey of 3-methyl-1-(1-methylpiperidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is HWTYFTAEXVVLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3/c1-13-12-19(15-7-9-18(2)10-8-15)16-6-4-3-5-14(16)11-17-13/h3-6,13,15,17H,7-12H2,1-2H3.
What are the key properties of 3-methyl-1-(1-methylpiperidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
3-methyl-1-(1-methylpiperidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 259.40 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1-methylpiperidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 82245847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).