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

C15H24IN3O2 — CID 111086610

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(2-methylpropyl)guanidine;hydroiodide
SMILESCC(C)CN/C(N)=N/Cc1ccc2c(c1)OCCCO2.I
InChIInChI=1S/C15H23N3O2.HI/c1-11(2)9-17-15(16)18-10-12-4-5-13-14(8-12)20-7-3-6-19-13;/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H3,16,17,18);1H
InChIKeyNIJORHGJRLOWCT-UHFFFAOYSA-N
MW405.28 g/mol
LogP2.53
Rot. Bonds4

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

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111086610) has the molecular formula C15H24IN3O2 and a molecular weight of 405.28 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111086610
Molecular FormulaC15H24IN3O2
Molecular Weight405.28 g/mol
Exact Mass405.09
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(2-methylpropyl)guanidine;hydroiodide
SMILESCC(C)CN/C(N)=N/Cc1ccc2c(c1)OCCCO2.I
InChIInChI=1S/C15H23N3O2.HI/c1-11(2)9-17-15(16)18-10-12-4-5-13-14(8-12)20-7-3-6-19-13;/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H3,16,17,18);1H
InChIKeyNIJORHGJRLOWCT-UHFFFAOYSA-N
XLogP2.53
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 52.53
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

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111126046
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111086632
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine
CID 111037658
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111086592
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-pyridin-2-ylguanidine;hydroiodide
CID 119120696
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine
CID 58080614
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylphenyl)methyl]guanidine
CID 111026006
N-[4-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 119118040
1-(2-methylpropyl)-2-[(4-propan-2-ylphenyl)methyl]guanidine
CID 62362032
2-[(4-methoxy-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111095709
2-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylguanidine;hydroiodide
CID 75418972
2-[[3-(dimethylamino)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111045598

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(2-methylpropyl)guanidine;hydroiodide (CID 111086610) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(2-methylpropyl)guanidine;hydroiodide is CC(C)CN/C(N)=N/Cc1ccc2c(c1)OCCCO2.I.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is NIJORHGJRLOWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2.HI/c1-11(2)9-17-15(16)18-10-12-4-5-13-14(8-12)20-7-3-6-19-13;/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H3,16,17,18);1H.
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(2-methylpropyl)guanidine;hydroiodide?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 405.28 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111086610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).