1-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine

C20H30N4O2 — CID 35593419

IUPAC1-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
SMILESCN(C)C(C)(C)CNCc1cn(C)nc1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H30N4O2/c1-20(2,23(3)4)14-21-12-16-13-24(5)22-19(16)15-7-8-17-18(11-15)26-10-6-9-25-17/h7-8,11,13,21H,6,9-10,12,14H2,1-5H3
InChIKeyALEQWOWOTKXKKL-UHFFFAOYSA-N
MW358.49 g/mol
LogP2.68
Rot. Bonds6

About 1-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine

1-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine (PubChem CID 35593419) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
PubChem CID35593419
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name1-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
SMILESCN(C)C(C)(C)CNCc1cn(C)nc1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H30N4O2/c1-20(2,23(3)4)14-21-12-16-13-24(5)22-19(16)15-7-8-17-18(11-15)26-10-6-9-25-17/h7-8,11,13,21H,6,9-10,12,14H2,1-5H3
InChIKeyALEQWOWOTKXKKL-UHFFFAOYSA-N
XLogP2.68
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine?
The IUPAC name of 1-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine (CID 35593419) is 1-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine.
What is the SMILES notation for 1-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine?
The canonical SMILES for 1-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine is CN(C)C(C)(C)CNCc1cn(C)nc1-c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine?
The InChIKey is ALEQWOWOTKXKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-20(2,23(3)4)14-21-12-16-13-24(5)22-19(16)15-7-8-17-18(11-15)26-10-6-9-25-17/h7-8,11,13,21H,6,9-10,12,14H2,1-5H3.
What are the key properties of 1-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine?
1-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine has a molecular weight of 358.49 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine is sourced from PubChem (CID 35593419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).