3-cyclopropyl-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one

C16H22N2O — CID 71931108

IUPAC3-cyclopropyl-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)CCC2CC2)c2ccccc2C1
InChIInChI=1S/C16H22N2O/c1-17-10-11-18(16(19)9-8-13-6-7-13)15-5-3-2-4-14(15)12-17/h2-5,13H,6-12H2,1H3
InChIKeyORCCPNSWYASEPW-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.66
Rot. Bonds3

About 3-cyclopropyl-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one

3-cyclopropyl-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one (PubChem CID 71931108) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-cyclopropyl-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-cyclopropyl-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one
PubChem CID71931108
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name3-cyclopropyl-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)CCC2CC2)c2ccccc2C1
InChIInChI=1S/C16H22N2O/c1-17-10-11-18(16(19)9-8-13-6-7-13)15-5-3-2-4-14(15)12-17/h2-5,13H,6-12H2,1H3
InChIKeyORCCPNSWYASEPW-UHFFFAOYSA-N
XLogP2.66
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Launch Full Analysis

Related Compounds

4-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 146134668
2-amino-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone;dihydrochloride
CID 119878127
3-cyclohexyl-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 2300886
3-(2-aminophenyl)-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one;dihydrochloride
CID 120613000
(5S)-5-[2-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 167765151
3-amino-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-3-phenylpropan-1-one;dihydrochloride
CID 119953711
2-(2-ethoxyphenoxy)-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone
CID 167894695
2-[(2R)-1,4-dithian-2-yl]-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone
CID 97239804
4-amino-3-methoxy-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)butan-1-one;dihydrochloride
CID 120596557
(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-(oxolan-2-yl)methanone
CID 71933453
4-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]pyrazolidine-3,5-dione
CID 110703723
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one?
The IUPAC name of 3-cyclopropyl-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one (CID 71931108) is 3-cyclopropyl-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one.
What is the SMILES notation for 3-cyclopropyl-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one?
The canonical SMILES for 3-cyclopropyl-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one is CN1CCN(C(=O)CCC2CC2)c2ccccc2C1.
What is the InChIKey of 3-cyclopropyl-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one?
The InChIKey is ORCCPNSWYASEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-17-10-11-18(16(19)9-8-13-6-7-13)15-5-3-2-4-14(15)12-17/h2-5,13H,6-12H2,1H3.
What are the key properties of 3-cyclopropyl-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one?
3-cyclopropyl-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one has a molecular weight of 258.36 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one is sourced from PubChem (CID 71931108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).