1-[3-[cyclohexyl(methyl)amino]propyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide

C21H42IN5 — CID 111918362

IUPAC1-[3-[cyclohexyl(methyl)amino]propyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)C1CCCCC1)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C21H41N5.HI/c1-22-21(23-14-8-15-25(2)19-9-4-3-5-10-19)24-18-13-16-26(17-18)20-11-6-7-12-20;/h18-20H,3-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyZCAQLJXTIYCKGT-UHFFFAOYSA-N
MW491.51 g/mol
LogP3.44
Rot. Bonds7

About 1-[3-[cyclohexyl(methyl)amino]propyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide

1-[3-[cyclohexyl(methyl)amino]propyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide (PubChem CID 111918362) has the molecular formula C21H42IN5 and a molecular weight of 491.51 g/mol. Its IUPAC name is 1-[3-[cyclohexyl(methyl)amino]propyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[cyclohexyl(methyl)amino]propyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
PubChem CID111918362
Molecular FormulaC21H42IN5
Molecular Weight491.51 g/mol
Exact Mass491.25
IUPAC Name1-[3-[cyclohexyl(methyl)amino]propyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)C1CCCCC1)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C21H41N5.HI/c1-22-21(23-14-8-15-25(2)19-9-4-3-5-10-19)24-18-13-16-26(17-18)20-11-6-7-12-20;/h18-20H,3-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyZCAQLJXTIYCKGT-UHFFFAOYSA-N
XLogP3.44
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-cyclopentylpyrrolidin-3-yl)-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111919848
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111918210
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111918596
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111919902
1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methylguanidine
CID 111919841
1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine
CID 111919445
N-cyclohexyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111919824
1-(cyclopentylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 119150585
1-(1-benzylpiperidin-4-yl)-3-[3-[cyclohexyl(methyl)amino]propyl]-2-methylguanidine
CID 110985712
1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227628
2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 119150604
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 119150649

Frequently Asked Questions

What is the IUPAC name of 1-[3-[cyclohexyl(methyl)amino]propyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-[cyclohexyl(methyl)amino]propyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide (CID 111918362) is 1-[3-[cyclohexyl(methyl)amino]propyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-[cyclohexyl(methyl)amino]propyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-[cyclohexyl(methyl)amino]propyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide is C/N=C(\NCCCN(C)C1CCCCC1)NC1CCN(C2CCCC2)C1.I.
What is the InChIKey of 1-[3-[cyclohexyl(methyl)amino]propyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide?
The InChIKey is ZCAQLJXTIYCKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5.HI/c1-22-21(23-14-8-15-25(2)19-9-4-3-5-10-19)24-18-13-16-26(17-18)20-11-6-7-12-20;/h18-20H,3-17H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[3-[cyclohexyl(methyl)amino]propyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide?
1-[3-[cyclohexyl(methyl)amino]propyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide has a molecular weight of 491.51 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[cyclohexyl(methyl)amino]propyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111918362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).