1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

C21H29IN4O3 — CID 111843375

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc2c(c1)OCO2)NCC(c1ccccc1OC)N(C)C.I
InChIInChI=1S/C21H28N4O3.HI/c1-22-21(23-12-15-9-10-19-20(11-15)28-14-27-19)24-13-17(25(2)3)16-7-5-6-8-18(16)26-4;/h5-11,17H,12-14H2,1-4H3,(H2,22,23,24);1H
InChIKeyOLPIPUSZTZXFFX-UHFFFAOYSA-N
MW512.39 g/mol
LogP3.01
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111843375) has the molecular formula C21H29IN4O3 and a molecular weight of 512.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111843375
Molecular FormulaC21H29IN4O3
Molecular Weight512.39 g/mol
Exact Mass512.13
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc2c(c1)OCO2)NCC(c1ccccc1OC)N(C)C.I
InChIInChI=1S/C21H28N4O3.HI/c1-22-21(23-12-15-9-10-19-20(11-15)28-14-27-19)24-13-17(25(2)3)16-7-5-6-8-18(16)26-4;/h5-11,17H,12-14H2,1-4H3,(H2,22,23,24);1H
InChIKeyOLPIPUSZTZXFFX-UHFFFAOYSA-N
XLogP3.01
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.39
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111176583
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
CID 111843784
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111846012
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111843752
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine;hydroiodide
CID 111713957
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111846086
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-methylguanidine;hydroiodide
CID 111843337
methyl 5-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111844081
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229202
(1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)ethanamine
CID 28649877
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111844240
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198839

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111843375) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc2c(c1)OCO2)NCC(c1ccccc1OC)N(C)C.I.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is OLPIPUSZTZXFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3.HI/c1-22-21(23-12-15-9-10-19-20(11-15)28-14-27-19)24-13-17(25(2)3)16-7-5-6-8-18(16)26-4;/h5-11,17H,12-14H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 512.39 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111843375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).