1-ethyl-3-(5-methylhexan-2-yl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C22H37IN4O — CID 111203805

IUPAC1-ethyl-3-(5-methylhexan-2-yl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCCC2=O)cc1)NC(C)CCC(C)C.I
InChIInChI=1S/C22H36N4O.HI/c1-5-23-22(25-18(4)9-8-17(2)3)24-15-19-10-12-20(13-11-19)16-26-14-6-7-21(26)27;/h10-13,17-18H,5-9,14-16H2,1-4H3,(H2,23,24,25);1H
InChIKeyVYXUUCCAXIYJFG-UHFFFAOYSA-N
MW500.47 g/mol
LogP4.31
Rot. Bonds9

About 1-ethyl-3-(5-methylhexan-2-yl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(5-methylhexan-2-yl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111203805) has the molecular formula C22H37IN4O and a molecular weight of 500.47 g/mol. Its IUPAC name is 1-ethyl-3-(5-methylhexan-2-yl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(5-methylhexan-2-yl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111203805
Molecular FormulaC22H37IN4O
Molecular Weight500.47 g/mol
Exact Mass500.20
IUPAC Name1-ethyl-3-(5-methylhexan-2-yl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCCC2=O)cc1)NC(C)CCC(C)C.I
InChIInChI=1S/C22H36N4O.HI/c1-5-23-22(25-18(4)9-8-17(2)3)24-15-19-10-12-20(13-11-19)16-26-14-6-7-21(26)27;/h10-13,17-18H,5-9,14-16H2,1-4H3,(H2,23,24,25);1H
InChIKeyVYXUUCCAXIYJFG-UHFFFAOYSA-N
XLogP4.31
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 54.31
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'}

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Related Compounds

1-ethyl-3-(3-methylbutan-2-yl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111000540
1-ethyl-3-(3-methylbutyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110977200
1-ethyl-3-(5-methylhexan-2-yl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111203127
1-ethyl-3-(6-methylheptan-2-yl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111172979
1-[2-(azepan-1-yl)-3-methylbutyl]-3-ethyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111937161
1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111310414
1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111635443
1-ethyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393616
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111665151
1-ethyl-3-(4-methylsulfanylbutyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111627145
1-ethyl-3-octan-2-yl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111212240
1,3-diethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110915316

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(5-methylhexan-2-yl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(5-methylhexan-2-yl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111203805) is 1-ethyl-3-(5-methylhexan-2-yl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(5-methylhexan-2-yl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(5-methylhexan-2-yl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN2CCCC2=O)cc1)NC(C)CCC(C)C.I.
What is the InChIKey of 1-ethyl-3-(5-methylhexan-2-yl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is VYXUUCCAXIYJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O.HI/c1-5-23-22(25-18(4)9-8-17(2)3)24-15-19-10-12-20(13-11-19)16-26-14-6-7-21(26)27;/h10-13,17-18H,5-9,14-16H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-(5-methylhexan-2-yl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(5-methylhexan-2-yl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 500.47 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(5-methylhexan-2-yl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111203805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).