1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide

C20H30IN3O3 — CID 136922317

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N\CCCOCC(C)C)Nc1ccc2c(c1)OCCCO2.I
InChIInChI=1S/C20H29N3O3.HI/c1-4-9-21-20(22-10-5-11-24-15-16(2)3)23-17-7-8-18-19(14-17)26-13-6-12-25-18;/h1,7-8,14,16H,5-6,9-13,15H2,2-3H3,(H2,21,22,23);1H
InChIKeyHFYAJBFDULRVFM-UHFFFAOYSA-N
MW487.38 g/mol
LogP3.52
Rot. Bonds8

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide (PubChem CID 136922317) has the molecular formula C20H30IN3O3 and a molecular weight of 487.38 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide
PubChem CID136922317
Molecular FormulaC20H30IN3O3
Molecular Weight487.38 g/mol
Exact Mass487.13
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N\CCCOCC(C)C)Nc1ccc2c(c1)OCCCO2.I
InChIInChI=1S/C20H29N3O3.HI/c1-4-9-21-20(22-10-5-11-24-15-16(2)3)23-17-7-8-18-19(14-17)26-13-6-12-25-18;/h1,7-8,14,16H,5-6,9-13,15H2,2-3H3,(H2,21,22,23);1H
InChIKeyHFYAJBFDULRVFM-UHFFFAOYSA-N
XLogP3.52
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-prop-2-ynylguanidine
CID 136922318
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111871233
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111871506
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-[3-(2-methylpropoxy)propyl]-2-(3-methylsulfonylpropyl)guanidine
CID 111871201
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)-3-(3-methylbutyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111494794
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-ynylguanidine
CID 136922310
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(furan-2-yl)ethyl]-3-prop-2-ynylguanidine
CID 136922283
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methylpropoxy)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111871492
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111872307

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide (CID 136922317) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide is C#CCN/C(=N\CCCOCC(C)C)Nc1ccc2c(c1)OCCCO2.I.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide?
The InChIKey is HFYAJBFDULRVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3.HI/c1-4-9-21-20(22-10-5-11-24-15-16(2)3)23-17-7-8-18-19(14-17)26-13-6-12-25-18;/h1,7-8,14,16H,5-6,9-13,15H2,2-3H3,(H2,21,22,23);1H.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide has a molecular weight of 487.38 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 136922317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).