1-ethyl-2-[(4-methylcyclohexyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

C18H35IN4O — CID 111146447

IUPAC1-ethyl-2-[(4-methylcyclohexyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCC(C)CC1)NCCCN1CCCC1=O.I
InChIInChI=1S/C18H34N4O.HI/c1-3-19-18(21-14-16-9-7-15(2)8-10-16)20-11-5-13-22-12-4-6-17(22)23;/h15-16H,3-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyZAQSZEOHUIIXPX-UHFFFAOYSA-N
MW450.41 g/mol
LogP3.00
Rot. Bonds7

About 1-ethyl-2-[(4-methylcyclohexyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

1-ethyl-2-[(4-methylcyclohexyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111146447) has the molecular formula C18H35IN4O and a molecular weight of 450.41 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methylcyclohexyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-methylcyclohexyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111146447
Molecular FormulaC18H35IN4O
Molecular Weight450.41 g/mol
Exact Mass450.19
IUPAC Name1-ethyl-2-[(4-methylcyclohexyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCC(C)CC1)NCCCN1CCCC1=O.I
InChIInChI=1S/C18H34N4O.HI/c1-3-19-18(21-14-16-9-7-15(2)8-10-16)20-11-5-13-22-12-4-6-17(22)23;/h15-16H,3-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyZAQSZEOHUIIXPX-UHFFFAOYSA-N
XLogP3.00
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 53.00
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-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111147436
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111148019
tert-butyl 4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]piperidine-1-carboxylate
CID 111147101
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146854
1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111766396
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137950
tert-butyl 3-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]piperidine-1-carboxylate
CID 111147416
1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147729
2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147212
2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147229
1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146334
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111132096

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methylcyclohexyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-methylcyclohexyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (CID 111146447) is 1-ethyl-2-[(4-methylcyclohexyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-methylcyclohexyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-methylcyclohexyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC1CCC(C)CC1)NCCCN1CCCC1=O.I.
What is the InChIKey of 1-ethyl-2-[(4-methylcyclohexyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is ZAQSZEOHUIIXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O.HI/c1-3-19-18(21-14-16-9-7-15(2)8-10-16)20-11-5-13-22-12-4-6-17(22)23;/h15-16H,3-14H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[(4-methylcyclohexyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
1-ethyl-2-[(4-methylcyclohexyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 450.41 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methylcyclohexyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111146447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).