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

C19H31IN4O2 — CID 111074706

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
SMILESCC(C/N=C(\N)Nc1ccc2c(c1)OCCCO2)CN1CCCCC1.I
InChIInChI=1S/C19H30N4O2.HI/c1-15(14-23-8-3-2-4-9-23)13-21-19(20)22-16-6-7-17-18(12-16)25-11-5-10-24-17;/h6-7,12,15H,2-5,8-11,13-14H2,1H3,(H3,20,21,22);1H
InChIKeyNNJPCDNHEONJBU-UHFFFAOYSA-N
MW474.39 g/mol
LogP3.31
Rot. Bonds5

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111074706) has the molecular formula C19H31IN4O2 and a molecular weight of 474.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
PubChem CID111074706
Molecular FormulaC19H31IN4O2
Molecular Weight474.39 g/mol
Exact Mass474.15
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
SMILESCC(C/N=C(\N)Nc1ccc2c(c1)OCCCO2)CN1CCCCC1.I
InChIInChI=1S/C19H30N4O2.HI/c1-15(14-23-8-3-2-4-9-23)13-21-19(20)22-16-6-7-17-18(12-16)25-11-5-10-24-17;/h6-7,12,15H,2-5,8-11,13-14H2,1H3,(H3,20,21,22);1H
InChIKeyNNJPCDNHEONJBU-UHFFFAOYSA-N
XLogP3.31
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 53.31
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,3-dihydro-1H-inden-5-yl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111074690
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-piperidin-1-ylethyl)guanidine
CID 119117746
1-(3,4-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111074659
1-(3,4-dimethoxyphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111074678
2-(2,2-difluoroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119151910
1-(3,5-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111074656
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111802668
1-(4-ethylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111070246
1-(4-methoxyphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111074647
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 119148332
1-(3,5-dimethylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111070226
1-(4-butan-2-ylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111070215

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide (CID 111074706) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide is CC(C/N=C(\N)Nc1ccc2c(c1)OCCCO2)CN1CCCCC1.I.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is NNJPCDNHEONJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2.HI/c1-15(14-23-8-3-2-4-9-23)13-21-19(20)22-16-6-7-17-18(12-16)25-11-5-10-24-17;/h6-7,12,15H,2-5,8-11,13-14H2,1H3,(H3,20,21,22);1H.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 474.39 g/mol, XLogP of 3.31, 5 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-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111074706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).