1-(6-methylheptan-2-yl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide

C21H44IN5 — CID 111821065

IUPAC1-(6-methylheptan-2-yl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCC(C)CCCC(C)N/C(N)=N/CC1(N2CCCCC2)CCN(C)CC1.I
InChIInChI=1S/C21H43N5.HI/c1-18(2)9-8-10-19(3)24-20(22)23-17-21(11-15-25(4)16-12-21)26-13-6-5-7-14-26;/h18-19H,5-17H2,1-4H3,(H3,22,23,24);1H
InChIKeyHGEPOJMSWIXVGD-UHFFFAOYSA-N
MW493.52 g/mol
LogP3.67
Rot. Bonds8

About 1-(6-methylheptan-2-yl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide

1-(6-methylheptan-2-yl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111821065) has the molecular formula C21H44IN5 and a molecular weight of 493.52 g/mol. Its IUPAC name is 1-(6-methylheptan-2-yl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(6-methylheptan-2-yl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID111821065
Molecular FormulaC21H44IN5
Molecular Weight493.52 g/mol
Exact Mass493.26
IUPAC Name1-(6-methylheptan-2-yl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCC(C)CCCC(C)N/C(N)=N/CC1(N2CCCCC2)CCN(C)CC1.I
InChIInChI=1S/C21H43N5.HI/c1-18(2)9-8-10-19(3)24-20(22)23-17-21(11-15-25(4)16-12-21)26-13-6-5-7-14-26;/h18-19H,5-17H2,1-4H3,(H3,22,23,24);1H
InChIKeyHGEPOJMSWIXVGD-UHFFFAOYSA-N
XLogP3.67
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 53.67
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-(6-methylheptan-2-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034761
2-methyl-1-(5-methylhexan-2-yl)-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111497428
1-(6-methylheptan-2-yl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111058307
2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111821064
ethyl 4-[[N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111821073
2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111821057
1-(3,4-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111821084
1-butyl-3-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111497316
1-(2,5-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111821109
2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111821079
1-cycloheptyl-2-[(1-methyl-4-morpholin-4-ylpiperidin-4-yl)methyl]guanidine
CID 122098991
2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111821080

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylheptan-2-yl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(6-methylheptan-2-yl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111821065) is 1-(6-methylheptan-2-yl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(6-methylheptan-2-yl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(6-methylheptan-2-yl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide is CC(C)CCCC(C)N/C(N)=N/CC1(N2CCCCC2)CCN(C)CC1.I.
What is the InChIKey of 1-(6-methylheptan-2-yl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is HGEPOJMSWIXVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N5.HI/c1-18(2)9-8-10-19(3)24-20(22)23-17-21(11-15-25(4)16-12-21)26-13-6-5-7-14-26;/h18-19H,5-17H2,1-4H3,(H3,22,23,24);1H.
What are the key properties of 1-(6-methylheptan-2-yl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?
1-(6-methylheptan-2-yl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 493.52 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylheptan-2-yl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111821065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).