1-cyclohexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

C16H33IN4 — CID 110957463

IUPAC1-cyclohexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCN1CCCC1)NC1CCCCC1.I
InChIInChI=1S/C16H32N4.HI/c1-17-16(19-15-9-3-2-4-10-15)18-11-5-6-12-20-13-7-8-14-20;/h15H,2-14H2,1H3,(H2,17,18,19);1H
InChIKeyUPSDMZAMJGJQPO-UHFFFAOYSA-N
MW408.37 g/mol
LogP2.98
Rot. Bonds6

About 1-cyclohexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

1-cyclohexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (PubChem CID 110957463) has the molecular formula C16H33IN4 and a molecular weight of 408.37 g/mol. Its IUPAC name is 1-cyclohexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
PubChem CID110957463
Molecular FormulaC16H33IN4
Molecular Weight408.37 g/mol
Exact Mass408.17
IUPAC Name1-cyclohexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCN1CCCC1)NC1CCCCC1.I
InChIInChI=1S/C16H32N4.HI/c1-17-16(19-15-9-3-2-4-10-15)18-11-5-6-12-20-13-7-8-14-20;/h15H,2-14H2,1H3,(H2,17,18,19);1H
InChIKeyUPSDMZAMJGJQPO-UHFFFAOYSA-N
XLogP2.98
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-(azepan-1-yl)ethyl]-3-cyclopentyl-2-methylguanidine
CID 110990169
1-cyclohexyl-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 110957964
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111919902
ethyl 4-[[N'-methyl-N-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111785158
1-cyclohexyl-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 110957287
2-methyl-1-(2-methylcyclopropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111963244
ethyl 4-[[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327682
N-cyclohexyl-2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111417036
4-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide
CID 111324658
2-methyl-1-(2-methylcyclopropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111963245
1-cyclopropyl-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 110934011
2-methyl-1-propyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111225836

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (CID 110957463) is 1-cyclohexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is C/N=C(\NCCCCN1CCCC1)NC1CCCCC1.I.
What is the InChIKey of 1-cyclohexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The InChIKey is UPSDMZAMJGJQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4.HI/c1-17-16(19-15-9-3-2-4-10-15)18-11-5-6-12-20-13-7-8-14-20;/h15H,2-14H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-cyclohexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
1-cyclohexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide has a molecular weight of 408.37 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 110957463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).