1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide

C15H24IN3O2 — CID 111860610

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)C)Nc1ccc2c(c1)OCCCO2.I
InChIInChI=1S/C15H23N3O2.HI/c1-11(2)10-17-15(16-3)18-12-5-6-13-14(9-12)20-8-4-7-19-13;/h5-6,9,11H,4,7-8,10H2,1-3H3,(H2,16,17,18);1H
InChIKeyFKSGEBGQBATPLY-UHFFFAOYSA-N
MW405.28 g/mol
LogP3.11
Rot. Bonds3

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111860610) has the molecular formula C15H24IN3O2 and a molecular weight of 405.28 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111860610
Molecular FormulaC15H24IN3O2
Molecular Weight405.28 g/mol
Exact Mass405.09
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)C)Nc1ccc2c(c1)OCCCO2.I
InChIInChI=1S/C15H23N3O2.HI/c1-11(2)10-17-15(16-3)18-12-5-6-13-14(9-12)20-8-4-7-19-13;/h5-6,9,11H,4,7-8,10H2,1-3H3,(H2,16,17,18);1H
InChIKeyFKSGEBGQBATPLY-UHFFFAOYSA-N
XLogP3.11
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)-(2-methylpropylamino)methylidene]amino]acetamide;hydroiodide
CID 111860597
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111861433
1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide
CID 111860591
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111863869
1-(3-cyclohexyloxypropyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide
CID 111870788
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(2-methylpropyl)benzene-1,4-dicarboxamide
CID 109043993
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-N'-(2-methylpropyl)propanediamide
CID 108958122
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propan-2-ylthiourea
CID 8629267
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136922317
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(2-methylpropyl)guanidine;hydroiodide
CID 111086610
1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylpropyl)guanidine;hydroiodide
CID 111860595
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-(2-methylpropyl)guanidine
CID 111860608

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide (CID 111860610) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide is C/N=C(\NCC(C)C)Nc1ccc2c(c1)OCCCO2.I.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is FKSGEBGQBATPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2.HI/c1-11(2)10-17-15(16-3)18-12-5-6-13-14(9-12)20-8-4-7-19-13;/h5-6,9,11H,4,7-8,10H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 405.28 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111860610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).