1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide

C19H29IN4O2 — CID 111918610

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc2c(c1)OCO2)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C19H28N4O2.HI/c1-20-19(21-11-14-6-7-17-18(10-14)25-13-24-17)22-15-8-9-23(12-15)16-4-2-3-5-16;/h6-7,10,15-16H,2-5,8-9,11-13H2,1H3,(H2,20,21,22);1H
InChIKeyGGJKDIYWKDAVHZ-UHFFFAOYSA-N
MW472.37 g/mol
LogP2.72
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide

1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide (PubChem CID 111918610) has the molecular formula C19H29IN4O2 and a molecular weight of 472.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
PubChem CID111918610
Molecular FormulaC19H29IN4O2
Molecular Weight472.37 g/mol
Exact Mass472.13
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc2c(c1)OCO2)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C19H28N4O2.HI/c1-20-19(21-11-14-6-7-17-18(10-14)25-13-24-17)22-15-8-9-23(12-15)16-4-2-3-5-16;/h6-7,10,15-16H,2-5,8-9,11-13H2,1H3,(H2,20,21,22);1H
InChIKeyGGJKDIYWKDAVHZ-UHFFFAOYSA-N
XLogP2.72
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.37
LogP ≤ 52.72
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-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine
CID 111918611
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111918682
N-[4-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111918254
1-cyclohexyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine;hydroiodide
CID 110957567
4-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111920075
1-(1-cyclopentylpyrrolidin-3-yl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine
CID 111920059
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 119150712
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111913909
1-(1-cyclopentylpyrrolidin-3-yl)-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111920144
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 111994782
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111919085
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111919625

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide (CID 111918610) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc2c(c1)OCO2)NC1CCN(C2CCCC2)C1.I.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide?
The InChIKey is GGJKDIYWKDAVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2.HI/c1-20-19(21-11-14-6-7-17-18(10-14)25-13-24-17)22-15-8-9-23(12-15)16-4-2-3-5-16;/h6-7,10,15-16H,2-5,8-9,11-13H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide?
1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide has a molecular weight of 472.37 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111918610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).