(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-piperidin-3-ylmethanone;dihydrochloride

C17H27Cl2N3O — CID 119893292

IUPAC(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-piperidin-3-ylmethanone;dihydrochloride
SMILESCC1CN(C)c2ccccc2CN1C(=O)C1CCCNC1.Cl.Cl
InChIInChI=1S/C17H25N3O.2ClH/c1-13-11-19(2)16-8-4-3-6-15(16)12-20(13)17(21)14-7-5-9-18-10-14;;/h3-4,6,8,13-14,18H,5,7,9-12H2,1-2H3;2*1H
InChIKeyGWTQGMWXKKZXGM-UHFFFAOYSA-N
MW360.33 g/mol
LogP2.70
Rot. Bonds1

About (1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-piperidin-3-ylmethanone;dihydrochloride

(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-piperidin-3-ylmethanone;dihydrochloride (PubChem CID 119893292) has the molecular formula C17H27Cl2N3O and a molecular weight of 360.33 g/mol. Its IUPAC name is (1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-piperidin-3-ylmethanone;dihydrochloride.

Molecular Properties

Compound Name(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-piperidin-3-ylmethanone;dihydrochloride
PubChem CID119893292
Molecular FormulaC17H27Cl2N3O
Molecular Weight360.33 g/mol
Exact Mass359.15
IUPAC Name(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-piperidin-3-ylmethanone;dihydrochloride
SMILESCC1CN(C)c2ccccc2CN1C(=O)C1CCCNC1.Cl.Cl
InChIInChI=1S/C17H25N3O.2ClH/c1-13-11-19(2)16-8-4-3-6-15(16)12-20(13)17(21)14-7-5-9-18-10-14;;/h3-4,6,8,13-14,18H,5,7,9-12H2,1-2H3;2*1H
InChIKeyGWTQGMWXKKZXGM-UHFFFAOYSA-N
XLogP2.70
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-piperidin-3-ylmethanone;dihydrochloride with MolForge

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Related Compounds

(2-methyl-2,3-dihydroindol-1-yl)-[(3R)-piperidin-3-yl]methanone
CID 81123977
(5S)-5-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]piperidin-2-one
CID 124725710
1-[(3R)-piperidine-3-carbonyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106901890
N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]piperidine-3-carboxamide
CID 119868371
(2-methyl-3-phenylpyrrolidin-1-yl)-piperidin-3-ylmethanone
CID 119337130
(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride
CID 119889173
(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119893301
(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(5-methylpyrazin-2-yl)methanone
CID 71860195
4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)butan-1-one
CID 119893341
[2-(1-phenylpropyl)pyrrolidin-1-yl]-piperidin-3-ylmethanone;hydrochloride
CID 119308533
(2-methylpiperidin-1-yl)-[(3R)-piperidin-3-yl]methanone
CID 81123466
[(2R,5S)-5-methyl-2-(2-methylphenyl)morpholin-4-yl]-[(3S)-piperidin-3-yl]methanone
CID 124778318

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-piperidin-3-ylmethanone;dihydrochloride?
The IUPAC name of (1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-piperidin-3-ylmethanone;dihydrochloride (CID 119893292) is (1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-piperidin-3-ylmethanone;dihydrochloride.
What is the SMILES notation for (1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-piperidin-3-ylmethanone;dihydrochloride?
The canonical SMILES for (1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-piperidin-3-ylmethanone;dihydrochloride is CC1CN(C)c2ccccc2CN1C(=O)C1CCCNC1.Cl.Cl.
What is the InChIKey of (1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-piperidin-3-ylmethanone;dihydrochloride?
The InChIKey is GWTQGMWXKKZXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O.2ClH/c1-13-11-19(2)16-8-4-3-6-15(16)12-20(13)17(21)14-7-5-9-18-10-14;;/h3-4,6,8,13-14,18H,5,7,9-12H2,1-2H3;2*1H.
What are the key properties of (1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-piperidin-3-ylmethanone;dihydrochloride?
(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-piperidin-3-ylmethanone;dihydrochloride has a molecular weight of 360.33 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-piperidin-3-ylmethanone;dihydrochloride is sourced from PubChem (CID 119893292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).