dimethyl-[3-(1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)propyl]azanium

C15H22N3O2+ — CID 5057468

IUPACdimethyl-[3-(1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)propyl]azanium
SMILESCN1C(=O)CN(CCC[NH+](C)C)C(=O)c2ccccc21
InChIInChI=1S/C15H21N3O2/c1-16(2)9-6-10-18-11-14(19)17(3)13-8-5-4-7-12(13)15(18)20/h4-5,7-8H,6,9-11H2,1-3H3/p+1
InChIKeyZXIHCOFJBGJRBO-UHFFFAOYSA-O
MW276.36 g/mol
LogP-0.36
Rot. Bonds4

About dimethyl-[3-(1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)propyl]azanium

dimethyl-[3-(1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)propyl]azanium (PubChem CID 5057468) has the molecular formula C15H22N3O2+ and a molecular weight of 276.36 g/mol. Its IUPAC name is dimethyl-[3-(1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)propyl]azanium.

Molecular Properties

Compound Namedimethyl-[3-(1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)propyl]azanium
PubChem CID5057468
Molecular FormulaC15H22N3O2+
Molecular Weight276.36 g/mol
Exact Mass276.17
IUPAC Namedimethyl-[3-(1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)propyl]azanium
SMILESCN1C(=O)CN(CCC[NH+](C)C)C(=O)c2ccccc21
InChIInChI=1S/C15H21N3O2/c1-16(2)9-6-10-18-11-14(19)17(3)13-8-5-4-7-12(13)15(18)20/h4-5,7-8H,6,9-11H2,1-3H3/p+1
InChIKeyZXIHCOFJBGJRBO-UHFFFAOYSA-O
XLogP-0.36
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione
CID 72905468
1-[(4-hydroxyphenyl)methyl]-4-propyl-3H-1,4-benzodiazepine-2,5-dione
CID 20588683
dimethyl-[3-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]propyl]azanium
CID 6936015
2-(3,11-dimethyl-6-oxobenzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium chloride
CID 14404
4-[2-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione
CID 72881172
2-nonyl-3H-isoindol-1-one
CID 132543397
methyl 2-(4-methyl-3-oxo-2H-quinoxalin-1-yl)acetate
CID 117030796
ethyl 3-(2,5-dioxo-1-prop-2-enyl-3H-1,4-benzodiazepin-4-yl)propanoate
CID 70067095
2-(5-methylhexyl)-3H-isoindol-1-one
CID 142016970
4-fluoro-1-methyl-3H-quinoxalin-2-one
CID 156700555
6-bromo-4-butyl-1-methyl-3H-quinoxalin-2-one
CID 117006406
3-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)propanoic acid
CID 10849046

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)propyl]azanium?
The IUPAC name of dimethyl-[3-(1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)propyl]azanium (CID 5057468) is dimethyl-[3-(1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)propyl]azanium.
What is the SMILES notation for dimethyl-[3-(1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)propyl]azanium?
The canonical SMILES for dimethyl-[3-(1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)propyl]azanium is CN1C(=O)CN(CCC[NH+](C)C)C(=O)c2ccccc21.
What is the InChIKey of dimethyl-[3-(1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)propyl]azanium?
The InChIKey is ZXIHCOFJBGJRBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21N3O2/c1-16(2)9-6-10-18-11-14(19)17(3)13-8-5-4-7-12(13)15(18)20/h4-5,7-8H,6,9-11H2,1-3H3/p+1.
What are the key properties of dimethyl-[3-(1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)propyl]azanium?
dimethyl-[3-(1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)propyl]azanium has a molecular weight of 276.36 g/mol, XLogP of -0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)propyl]azanium is sourced from PubChem (CID 5057468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).