1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide

C18H35IN4 — CID 111209379

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCC1=CCCCC1)NCC(C)CN1CCCC1.I
InChIInChI=1S/C18H34N4.HI/c1-16(15-22-12-6-7-13-22)14-21-18(19-2)20-11-10-17-8-4-3-5-9-17;/h8,16H,3-7,9-15H2,1-2H3,(H2,19,20,21);1H
InChIKeyPBHZLAROFOFUGH-UHFFFAOYSA-N
MW434.41 g/mol
LogP3.39
Rot. Bonds7

About 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111209379) has the molecular formula C18H35IN4 and a molecular weight of 434.41 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
PubChem CID111209379
Molecular FormulaC18H35IN4
Molecular Weight434.41 g/mol
Exact Mass434.19
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCC1=CCCCC1)NCC(C)CN1CCCC1.I
InChIInChI=1S/C18H34N4.HI/c1-16(15-22-12-6-7-13-22)14-21-18(19-2)20-11-10-17-8-4-3-5-9-17;/h8,16H,3-7,9-15H2,1-2H3,(H2,19,20,21);1H
InChIKeyPBHZLAROFOFUGH-UHFFFAOYSA-N
XLogP3.39
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111836159
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178396
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111209741
2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-(2-phenylethyl)guanidine
CID 111134003
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111354281
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941011
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111248420
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-propan-2-ylguanidine;hydroiodide
CID 111125471
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111214323
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111325290
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111208339
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
CID 111208460

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (CID 111209379) is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is C/N=C(/NCCC1=CCCCC1)NCC(C)CN1CCCC1.I.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is PBHZLAROFOFUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4.HI/c1-16(15-22-12-6-7-13-22)14-21-18(19-2)20-11-10-17-8-4-3-5-9-17;/h8,16H,3-7,9-15H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 434.41 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111209379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).