1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide

C20H38IN5O — CID 119158570

IUPAC1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(\NCC1CCCN1CC1CCCCC1)NC1CCC(=O)N(C)C1.I
InChIInChI=1S/C20H37N5O.HI/c1-21-20(23-17-10-11-19(26)24(2)15-17)22-13-18-9-6-12-25(18)14-16-7-4-3-5-8-16;/h16-18H,3-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyVBTJSTYVGDGLLI-UHFFFAOYSA-N
MW491.46 g/mol
LogP2.43
Rot. Bonds5

About 1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide

1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide (PubChem CID 119158570) has the molecular formula C20H38IN5O and a molecular weight of 491.46 g/mol. Its IUPAC name is 1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
PubChem CID119158570
Molecular FormulaC20H38IN5O
Molecular Weight491.46 g/mol
Exact Mass491.21
IUPAC Name1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(\NCC1CCCN1CC1CCCCC1)NC1CCC(=O)N(C)C1.I
InChIInChI=1S/C20H37N5O.HI/c1-21-20(23-17-10-11-19(26)24(2)15-17)22-13-18-9-6-12-25(18)14-16-7-4-3-5-8-16;/h16-18H,3-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyVBTJSTYVGDGLLI-UHFFFAOYSA-N
XLogP2.43
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
CID 119158447
1-cyclohexyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 110958674
1-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 110991413
1-(1-cyclopentylpyrrolidin-3-yl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111919434
1-[[1-(2,2-dimethylmorpholin-4-yl)cyclohexyl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119158572
1-[(1-butylpiperidin-2-yl)methyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 110934796
1-cyclohexyl-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111758792
ethyl 4-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328685
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine
CID 119156263
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119160705
1-[2-(furan-2-yl)-2-hydroxypropyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119157239
2-(2-cyclohexyl-2-hydroxyethyl)-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119155210

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide?
The IUPAC name of 1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide (CID 119158570) is 1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide is C/N=C(\NCC1CCCN1CC1CCCCC1)NC1CCC(=O)N(C)C1.I.
What is the InChIKey of 1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide?
The InChIKey is VBTJSTYVGDGLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O.HI/c1-21-20(23-17-10-11-19(26)24(2)15-17)22-13-18-9-6-12-25(18)14-16-7-4-3-5-8-16;/h16-18H,3-15H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide?
1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide has a molecular weight of 491.46 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 119158570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).