N,N-dimethyl-1-(8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine

C13H24N4O2S — CID 118743097

IUPACN,N-dimethyl-1-(8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine
SMILESCCCS(=O)(=O)N1Cc2nccn2CC(CN(C)C)C1
InChIInChI=1S/C13H24N4O2S/c1-4-7-20(18,19)17-10-12(8-15(2)3)9-16-6-5-14-13(16)11-17/h5-6,12H,4,7-11H2,1-3H3
InChIKeyGKRDWRGBQZZIGY-UHFFFAOYSA-N
MW300.43 g/mol
LogP0.62
Rot. Bonds5

About N,N-dimethyl-1-(8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine

N,N-dimethyl-1-(8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine (PubChem CID 118743097) has the molecular formula C13H24N4O2S and a molecular weight of 300.43 g/mol. Its IUPAC name is N,N-dimethyl-1-(8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-(8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine
PubChem CID118743097
Molecular FormulaC13H24N4O2S
Molecular Weight300.43 g/mol
Exact Mass300.16
IUPAC NameN,N-dimethyl-1-(8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine
SMILESCCCS(=O)(=O)N1Cc2nccn2CC(CN(C)C)C1
InChIInChI=1S/C13H24N4O2S/c1-4-7-20(18,19)17-10-12(8-15(2)3)9-16-6-5-14-13(16)11-17/h5-6,12H,4,7-11H2,1-3H3
InChIKeyGKRDWRGBQZZIGY-UHFFFAOYSA-N
XLogP0.62
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-Ethylsulfonyl-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118739158
8-Methylsulfonyl-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118739165
6-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118739258
6-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-8-ethylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118739694
8-Propylsulfonyl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118740747
8-Ethylsulfonyl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118740749
8-Cyclopropylsulfonyl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118740750
8-Propylsulfonyl-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118743103
N-ethyl-N-[3-[2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]propyl]methanesulfonamide chloride
CID 136001939
N-[3-[2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]propyl]-N-methylmethanesulfonamide chloride
CID 136001941
4-(1-Butyl-1H-imidazol-3-ium-3-yl)butane-1-sulfonate
CID 16069366
1-(1-Butyl-3-imidazolio)propane-3-sulfonate
CID 47157790

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-(8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine?
The IUPAC name of N,N-dimethyl-1-(8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine (CID 118743097) is N,N-dimethyl-1-(8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine.
What is the SMILES notation for N,N-dimethyl-1-(8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine?
The canonical SMILES for N,N-dimethyl-1-(8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine is CCCS(=O)(=O)N1Cc2nccn2CC(CN(C)C)C1.
What is the InChIKey of N,N-dimethyl-1-(8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine?
The InChIKey is GKRDWRGBQZZIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S/c1-4-7-20(18,19)17-10-12(8-15(2)3)9-16-6-5-14-13(16)11-17/h5-6,12H,4,7-11H2,1-3H3.
What are the key properties of N,N-dimethyl-1-(8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine?
N,N-dimethyl-1-(8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine has a molecular weight of 300.43 g/mol, XLogP of 0.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine is sourced from PubChem (CID 118743097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).