1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C21H28IN3O3 — CID 111249538

IUPAC1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(OC)c1)NCC(C)(C)c1ccc2c(c1)OCO2.I
InChIInChI=1S/C21H27N3O3.HI/c1-21(2,16-8-9-18-19(11-16)27-14-26-18)13-24-20(22-3)23-12-15-6-5-7-17(10-15)25-4;/h5-11H,12-14H2,1-4H3,(H2,22,23,24);1H
InChIKeyZAMVCRSVBYNKHC-UHFFFAOYSA-N
MW497.38 g/mol
LogP3.68
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111249538) has the molecular formula C21H28IN3O3 and a molecular weight of 497.38 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111249538
Molecular FormulaC21H28IN3O3
Molecular Weight497.38 g/mol
Exact Mass497.12
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(OC)c1)NCC(C)(C)c1ccc2c(c1)OCO2.I
InChIInChI=1S/C21H27N3O3.HI/c1-21(2,16-8-9-18-19(11-16)27-14-26-18)13-24-20(22-3)23-12-15-6-5-7-17(10-15)25-4;/h5-11H,12-14H2,1-4H3,(H2,22,23,24);1H
InChIKeyZAMVCRSVBYNKHC-UHFFFAOYSA-N
XLogP3.68
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 53.68
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'}

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Related Compounds

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111183116
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111846086
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111251506
1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 110934178
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376287
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine
CID 111845933
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 3589166
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111846164
1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111313770
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110974806
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250544
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111249198

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111249538) is 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1cccc(OC)c1)NCC(C)(C)c1ccc2c(c1)OCO2.I.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is ZAMVCRSVBYNKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3.HI/c1-21(2,16-8-9-18-19(11-16)27-14-26-18)13-24-20(22-3)23-12-15-6-5-7-17(10-15)25-4;/h5-11H,12-14H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 497.38 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111249538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).