7-N-[2-(1,3-benzodioxol-5-yl)ethyl]-7-N,2,3-trimethyl-3,6-dihydro-2H-1,4-diazepine-5,7-diamine

C17H24N4O2 — CID 157365188

IUPAC7-N-[2-(1,3-benzodioxol-5-yl)ethyl]-7-N,2,3-trimethyl-3,6-dihydro-2H-1,4-diazepine-5,7-diamine
SMILESCC1N=C(N)CC(N(C)CCc2ccc3c(c2)OCO3)=NC1C
InChIInChI=1S/C17H24N4O2/c1-11-12(2)20-17(9-16(18)19-11)21(3)7-6-13-4-5-14-15(8-13)23-10-22-14/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H2,18,19)
InChIKeyDIPLAMIHXACXCQ-UHFFFAOYSA-N
MW316.41 g/mol
LogP1.83
Rot. Bonds3

About 7-N-[2-(1,3-benzodioxol-5-yl)ethyl]-7-N,2,3-trimethyl-3,6-dihydro-2H-1,4-diazepine-5,7-diamine

7-N-[2-(1,3-benzodioxol-5-yl)ethyl]-7-N,2,3-trimethyl-3,6-dihydro-2H-1,4-diazepine-5,7-diamine (PubChem CID 157365188) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 7-N-[2-(1,3-benzodioxol-5-yl)ethyl]-7-N,2,3-trimethyl-3,6-dihydro-2H-1,4-diazepine-5,7-diamine.

Molecular Properties

Compound Name7-N-[2-(1,3-benzodioxol-5-yl)ethyl]-7-N,2,3-trimethyl-3,6-dihydro-2H-1,4-diazepine-5,7-diamine
PubChem CID157365188
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name7-N-[2-(1,3-benzodioxol-5-yl)ethyl]-7-N,2,3-trimethyl-3,6-dihydro-2H-1,4-diazepine-5,7-diamine
SMILESCC1N=C(N)CC(N(C)CCc2ccc3c(c2)OCO3)=NC1C
InChIInChI=1S/C17H24N4O2/c1-11-12(2)20-17(9-16(18)19-11)21(3)7-6-13-4-5-14-15(8-13)23-10-22-14/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H2,18,19)
InChIKeyDIPLAMIHXACXCQ-UHFFFAOYSA-N
XLogP1.83
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methylazetidin-3-amine
CID 117040773
2-(1,3-benzodioxol-5-yl)-N-(methoxymethyl)-N-methylethanamine
CID 115258994
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylethanamine
CID 117043729
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070
2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]acetonitrile
CID 115131336
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-4-ol
CID 82480573
5-[2-(1,3-benzodioxol-5-yl)ethyl]-5-methyl-1,4-dihydroimidazol-2-amine
CID 79510222
2-N-[2-[2-[[[4-(1,3-benzodioxol-5-ylmethylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylamino]methyl]-1,3-benzodioxol-5-yl]ethyl]-2-N-methyl-1,3,5-triazine-2,4,6-triamine
CID 138455949
3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 115219608
5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969
1,4-bis[2-(1,3-benzodioxol-5-yl)ethyl]piperazine
CID 137450994
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylpropan-1-amine
CID 143221337

Frequently Asked Questions

What is the IUPAC name of 7-N-[2-(1,3-benzodioxol-5-yl)ethyl]-7-N,2,3-trimethyl-3,6-dihydro-2H-1,4-diazepine-5,7-diamine?
The IUPAC name of 7-N-[2-(1,3-benzodioxol-5-yl)ethyl]-7-N,2,3-trimethyl-3,6-dihydro-2H-1,4-diazepine-5,7-diamine (CID 157365188) is 7-N-[2-(1,3-benzodioxol-5-yl)ethyl]-7-N,2,3-trimethyl-3,6-dihydro-2H-1,4-diazepine-5,7-diamine.
What is the SMILES notation for 7-N-[2-(1,3-benzodioxol-5-yl)ethyl]-7-N,2,3-trimethyl-3,6-dihydro-2H-1,4-diazepine-5,7-diamine?
The canonical SMILES for 7-N-[2-(1,3-benzodioxol-5-yl)ethyl]-7-N,2,3-trimethyl-3,6-dihydro-2H-1,4-diazepine-5,7-diamine is CC1N=C(N)CC(N(C)CCc2ccc3c(c2)OCO3)=NC1C.
What is the InChIKey of 7-N-[2-(1,3-benzodioxol-5-yl)ethyl]-7-N,2,3-trimethyl-3,6-dihydro-2H-1,4-diazepine-5,7-diamine?
The InChIKey is DIPLAMIHXACXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-11-12(2)20-17(9-16(18)19-11)21(3)7-6-13-4-5-14-15(8-13)23-10-22-14/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H2,18,19).
What are the key properties of 7-N-[2-(1,3-benzodioxol-5-yl)ethyl]-7-N,2,3-trimethyl-3,6-dihydro-2H-1,4-diazepine-5,7-diamine?
7-N-[2-(1,3-benzodioxol-5-yl)ethyl]-7-N,2,3-trimethyl-3,6-dihydro-2H-1,4-diazepine-5,7-diamine has a molecular weight of 316.41 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[2-(1,3-benzodioxol-5-yl)ethyl]-7-N,2,3-trimethyl-3,6-dihydro-2H-1,4-diazepine-5,7-diamine is sourced from PubChem (CID 157365188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).