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

C21H28IN3O5 — CID 111863869

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cc(OC)c(OC)cc1OC)Nc1ccc2c(c1)OCCCO2.I
InChIInChI=1S/C21H27N3O5.HI/c1-22-21(24-15-6-7-16-20(11-15)29-9-5-8-28-16)23-13-14-10-18(26-3)19(27-4)12-17(14)25-2;/h6-7,10-12H,5,8-9,13H2,1-4H3,(H2,22,23,24);1H
InChIKeyPSECPRCHRSCVOW-UHFFFAOYSA-N
MW529.38 g/mol
LogP3.68
Rot. Bonds6

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111863869) has the molecular formula C21H28IN3O5 and a molecular weight of 529.38 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111863869
Molecular FormulaC21H28IN3O5
Molecular Weight529.38 g/mol
Exact Mass529.11
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cc(OC)c(OC)cc1OC)Nc1ccc2c(c1)OCCCO2.I
InChIInChI=1S/C21H27N3O5.HI/c1-22-21(24-15-6-7-16-20(11-15)29-9-5-8-28-16)23-13-14-10-18(26-3)19(27-4)12-17(14)25-2;/h6-7,10-12H,5,8-9,13H2,1-4H3,(H2,22,23,24);1H
InChIKeyPSECPRCHRSCVOW-UHFFFAOYSA-N
XLogP3.68
TPSA82.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.38
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111863707
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111860610
1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide
CID 111860591
1-(3-cyclohexyloxypropyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide
CID 111870788
1,2-dimethyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 110893051
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111860930
2-methyl-1-(2-methylsulfanylethyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111345096
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 109469059
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 18121490
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate
CID 115174105
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111861433
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111022579

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111863869) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1cc(OC)c(OC)cc1OC)Nc1ccc2c(c1)OCCCO2.I.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is PSECPRCHRSCVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5.HI/c1-22-21(24-15-6-7-16-20(11-15)29-9-5-8-28-16)23-13-14-10-18(26-3)19(27-4)12-17(14)25-2;/h6-7,10-12H,5,8-9,13H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 529.38 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111863869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).