7-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;ethane

C19H27N3O2 — CID 154685814

IUPAC7-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;ethane
SMILESCC.Cc1cn2c(n1)CCN(C(C)c1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C17H21N3O2.C2H6/c1-12-10-20-8-7-19(6-5-17(20)18-12)13(2)14-3-4-15-16(9-14)22-11-21-15;1-2/h3-4,9-10,13H,5-8,11H2,1-2H3;1-2H3
InChIKeyDUWICAFSOBOYNM-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.57
Rot. Bonds2

About 7-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;ethane

7-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;ethane (PubChem CID 154685814) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 7-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;ethane.

Molecular Properties

Compound Name7-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;ethane
PubChem CID154685814
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name7-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;ethane
SMILESCC.Cc1cn2c(n1)CCN(C(C)c1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C17H21N3O2.C2H6/c1-12-10-20-8-7-19(6-5-17(20)18-12)13(2)14-3-4-15-16(9-14)22-11-21-15;1-2/h3-4,9-10,13H,5-8,11H2,1-2H3;1-2H3
InChIKeyDUWICAFSOBOYNM-UHFFFAOYSA-N
XLogP3.57
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine
CID 154685664
6-[1-(1,3-benzodioxol-5-yl)ethyl]-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine;ethane
CID 154685671
2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidine
CID 118911376
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118911244
2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-tert-butyl-1,3-thiazole
CID 118911102
4-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidin-2-amine
CID 118911337
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanone
CID 118903010
(1E,3Z)-1-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine
CID 145023395
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]butan-1-one
CID 155378039
lithium 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 118902878
N-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]formamide
CID 166654969
2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide
CID 118911328

Frequently Asked Questions

What is the IUPAC name of 7-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;ethane?
The IUPAC name of 7-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;ethane (CID 154685814) is 7-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;ethane.
What is the SMILES notation for 7-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;ethane?
The canonical SMILES for 7-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;ethane is CC.Cc1cn2c(n1)CCN(C(C)c1ccc3c(c1)OCO3)CC2.
What is the InChIKey of 7-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;ethane?
The InChIKey is DUWICAFSOBOYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2.C2H6/c1-12-10-20-8-7-19(6-5-17(20)18-12)13(2)14-3-4-15-16(9-14)22-11-21-15;1-2/h3-4,9-10,13H,5-8,11H2,1-2H3;1-2H3.
What are the key properties of 7-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;ethane?
7-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;ethane has a molecular weight of 329.44 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;ethane is sourced from PubChem (CID 154685814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).