1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C19H31IN4O3 — CID 111494249

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCOCC1)Nc1ccc2c(c1)OCCCO2.I
InChIInChI=1S/C19H30N4O3.HI/c1-2-20-19(21-7-3-8-23-9-13-24-14-10-23)22-16-5-6-17-18(15-16)26-12-4-11-25-17;/h5-6,15H,2-4,7-14H2,1H3,(H2,20,21,22);1H
InChIKeyTZDQHXUNXYHXCL-UHFFFAOYSA-N
MW490.39 g/mol
LogP2.57
Rot. Bonds6

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111494249) has the molecular formula C19H31IN4O3 and a molecular weight of 490.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111494249
Molecular FormulaC19H31IN4O3
Molecular Weight490.39 g/mol
Exact Mass490.14
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCOCC1)Nc1ccc2c(c1)OCCCO2.I
InChIInChI=1S/C19H30N4O3.HI/c1-2-20-19(21-7-3-8-23-9-13-24-14-10-23)22-16-5-6-17-18(15-16)26-12-4-11-25-17;/h5-6,15H,2-4,7-14H2,1H3,(H2,20,21,22);1H
InChIKeyTZDQHXUNXYHXCL-UHFFFAOYSA-N
XLogP2.57
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide
CID 111494285
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxypropyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111494572
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 111861430
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111863707
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188192
1-cyclopentyl-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 110990839
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111871490
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111871863
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-bis[3-(2-methoxyethoxy)propyl]guanidine
CID 111871955
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methoxyethoxy)propyl]-3-pentylguanidine
CID 111860324
2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111082434
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136922317

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111494249) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCN1CCOCC1)Nc1ccc2c(c1)OCCCO2.I.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is TZDQHXUNXYHXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3.HI/c1-2-20-19(21-7-3-8-23-9-13-24-14-10-23)22-16-5-6-17-18(15-16)26-12-4-11-25-17;/h5-6,15H,2-4,7-14H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 490.39 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111494249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).