1,4-dimethyl-5-(piperidin-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepine

C17H27N3 — CID 119932653

IUPAC1,4-dimethyl-5-(piperidin-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepine
SMILESCC1CCN(C)c2ccccc2N1CC1CCNCC1
InChIInChI=1S/C17H27N3/c1-14-9-12-19(2)16-5-3-4-6-17(16)20(14)13-15-7-10-18-11-8-15/h3-6,14-15,18H,7-13H2,1-2H3
InChIKeyROWJIDAMNPCSKS-UHFFFAOYSA-N
MW273.42 g/mol
LogP2.72
Rot. Bonds2

About 1,4-dimethyl-5-(piperidin-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepine

1,4-dimethyl-5-(piperidin-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepine (PubChem CID 119932653) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 1,4-dimethyl-5-(piperidin-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepine.

Molecular Properties

Compound Name1,4-dimethyl-5-(piperidin-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepine
PubChem CID119932653
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name1,4-dimethyl-5-(piperidin-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepine
SMILESCC1CCN(C)c2ccccc2N1CC1CCNCC1
InChIInChI=1S/C17H27N3/c1-14-9-12-19(2)16-5-3-4-6-17(16)20(14)13-15-7-10-18-11-8-15/h3-6,14-15,18H,7-13H2,1-2H3
InChIKeyROWJIDAMNPCSKS-UHFFFAOYSA-N
XLogP2.72
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-5-(piperidin-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepine?
The IUPAC name of 1,4-dimethyl-5-(piperidin-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepine (CID 119932653) is 1,4-dimethyl-5-(piperidin-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepine.
What is the SMILES notation for 1,4-dimethyl-5-(piperidin-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepine?
The canonical SMILES for 1,4-dimethyl-5-(piperidin-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepine is CC1CCN(C)c2ccccc2N1CC1CCNCC1.
What is the InChIKey of 1,4-dimethyl-5-(piperidin-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepine?
The InChIKey is ROWJIDAMNPCSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c1-14-9-12-19(2)16-5-3-4-6-17(16)20(14)13-15-7-10-18-11-8-15/h3-6,14-15,18H,7-13H2,1-2H3.
What are the key properties of 1,4-dimethyl-5-(piperidin-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepine?
1,4-dimethyl-5-(piperidin-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepine has a molecular weight of 273.42 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-5-(piperidin-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepine is sourced from PubChem (CID 119932653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).