2-[2-(diethylamino)-4-methylpentyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine

C20H34N4O2 — CID 111042483

IUPAC2-[2-(diethylamino)-4-methylpentyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
SMILESCCN(CC)C(C/N=C(\N)Nc1ccc2c(c1)OCCCO2)CC(C)C
InChIInChI=1S/C20H34N4O2/c1-5-24(6-2)17(12-15(3)4)14-22-20(21)23-16-8-9-18-19(13-16)26-11-7-10-25-18/h8-9,13,15,17H,5-7,10-12,14H2,1-4H3,(H3,21,22,23)
InChIKeyQROAAYLHVNXHPQ-UHFFFAOYSA-N
MW362.52 g/mol
LogP3.33
Rot. Bonds8

About 2-[2-(diethylamino)-4-methylpentyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine

2-[2-(diethylamino)-4-methylpentyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine (PubChem CID 111042483) has the molecular formula C20H34N4O2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 2-[2-(diethylamino)-4-methylpentyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine.

Molecular Properties

Compound Name2-[2-(diethylamino)-4-methylpentyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
PubChem CID111042483
Molecular FormulaC20H34N4O2
Molecular Weight362.52 g/mol
Exact Mass362.27
IUPAC Name2-[2-(diethylamino)-4-methylpentyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
SMILESCCN(CC)C(C/N=C(\N)Nc1ccc2c(c1)OCCCO2)CC(C)C
InChIInChI=1S/C20H34N4O2/c1-5-24(6-2)17(12-15(3)4)14-22-20(21)23-16-8-9-18-19(13-16)26-11-7-10-25-18/h8-9,13,15,17H,5-7,10-12,14H2,1-4H3,(H3,21,22,23)
InChIKeyQROAAYLHVNXHPQ-UHFFFAOYSA-N
XLogP3.33
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-difluoroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119151910
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine
CID 111029292
2-[2-[benzyl(methyl)amino]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111810319
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 119148332
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111074706
2-(2-cyclopropyl-2-methoxyethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 122096559
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-2-thiophen-2-ylethyl]guanidine
CID 111028222
2-[4-(diethylamino)butyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111060028
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 111799976
2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111814350
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111022579
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111801086

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)-4-methylpentyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine?
The IUPAC name of 2-[2-(diethylamino)-4-methylpentyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine (CID 111042483) is 2-[2-(diethylamino)-4-methylpentyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine.
What is the SMILES notation for 2-[2-(diethylamino)-4-methylpentyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine?
The canonical SMILES for 2-[2-(diethylamino)-4-methylpentyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine is CCN(CC)C(C/N=C(\N)Nc1ccc2c(c1)OCCCO2)CC(C)C.
What is the InChIKey of 2-[2-(diethylamino)-4-methylpentyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine?
The InChIKey is QROAAYLHVNXHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2/c1-5-24(6-2)17(12-15(3)4)14-22-20(21)23-16-8-9-18-19(13-16)26-11-7-10-25-18/h8-9,13,15,17H,5-7,10-12,14H2,1-4H3,(H3,21,22,23).
What are the key properties of 2-[2-(diethylamino)-4-methylpentyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine?
2-[2-(diethylamino)-4-methylpentyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine has a molecular weight of 362.52 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)-4-methylpentyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine is sourced from PubChem (CID 111042483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).