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

C21H25N5O2 — CID 126795379

IUPAC2-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-5-N,5-N-dimethylpyridine-2,5-diamine
SMILESCN(C)c1ccc(NCc2cn(C)nc2-c2ccc3c(c2)OCCCO3)nc1
InChIInChI=1S/C21H25N5O2/c1-25(2)17-6-8-20(23-13-17)22-12-16-14-26(3)24-21(16)15-5-7-18-19(11-15)28-10-4-9-27-18/h5-8,11,13-14H,4,9-10,12H2,1-3H3,(H,22,23)
InChIKeyHVGCXKZXSASMTO-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.32
Rot. Bonds5

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

2-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-5-N,5-N-dimethylpyridine-2,5-diamine (PubChem CID 126795379) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-5-N,5-N-dimethylpyridine-2,5-diamine.

Molecular Properties

Compound Name2-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-5-N,5-N-dimethylpyridine-2,5-diamine
PubChem CID126795379
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name2-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-5-N,5-N-dimethylpyridine-2,5-diamine
SMILESCN(C)c1ccc(NCc2cn(C)nc2-c2ccc3c(c2)OCCCO3)nc1
InChIInChI=1S/C21H25N5O2/c1-25(2)17-6-8-20(23-13-17)22-12-16-14-26(3)24-21(16)15-5-7-18-19(11-15)28-10-4-9-27-18/h5-8,11,13-14H,4,9-10,12H2,1-3H3,(H,22,23)
InChIKeyHVGCXKZXSASMTO-UHFFFAOYSA-N
XLogP3.32
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-5-N,5-N-dimethylpyridine-2,5-diamine?
The IUPAC name of 2-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-5-N,5-N-dimethylpyridine-2,5-diamine (CID 126795379) is 2-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-5-N,5-N-dimethylpyridine-2,5-diamine.
What is the SMILES notation for 2-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-5-N,5-N-dimethylpyridine-2,5-diamine?
The canonical SMILES for 2-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-5-N,5-N-dimethylpyridine-2,5-diamine is CN(C)c1ccc(NCc2cn(C)nc2-c2ccc3c(c2)OCCCO3)nc1.
What is the InChIKey of 2-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-5-N,5-N-dimethylpyridine-2,5-diamine?
The InChIKey is HVGCXKZXSASMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-25(2)17-6-8-20(23-13-17)22-12-16-14-26(3)24-21(16)15-5-7-18-19(11-15)28-10-4-9-27-18/h5-8,11,13-14H,4,9-10,12H2,1-3H3,(H,22,23).
What are the key properties of 2-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-5-N,5-N-dimethylpyridine-2,5-diamine?
2-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-5-N,5-N-dimethylpyridine-2,5-diamine has a molecular weight of 379.46 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-5-N,5-N-dimethylpyridine-2,5-diamine is sourced from PubChem (CID 126795379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).