1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

C18H29IN4O2 — CID 111929350

IUPAC1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)c(OC)c1)NCC(=O)N1CCCC1.I
InChIInChI=1S/C18H28N4O2.HI/c1-4-19-18(21-13-17(23)22-9-5-6-10-22)20-12-15-8-7-14(2)16(11-15)24-3;/h7-8,11H,4-6,9-10,12-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyKOYLAXPWMSVHEQ-UHFFFAOYSA-N
MW460.36 g/mol
LogP2.30
Rot. Bonds6

About 1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111929350) has the molecular formula C18H29IN4O2 and a molecular weight of 460.36 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111929350
Molecular FormulaC18H29IN4O2
Molecular Weight460.36 g/mol
Exact Mass460.13
IUPAC Name1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)c(OC)c1)NCC(=O)N1CCCC1.I
InChIInChI=1S/C18H28N4O2.HI/c1-4-19-18(21-13-17(23)22-9-5-6-10-22)20-12-15-8-7-14(2)16(11-15)24-3;/h7-8,11H,4-6,9-10,12-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyKOYLAXPWMSVHEQ-UHFFFAOYSA-N
XLogP2.30
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 52.30
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-ethyl-2-[(3-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111900452
1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368129
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111928990
1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-propan-2-ylguanidine
CID 111124101
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111846233
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111928586
1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111928800
1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111928621
1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111410969
1-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111928950
1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412709
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111366321

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (CID 111929350) is 1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)c(OC)c1)NCC(=O)N1CCCC1.I.
What is the InChIKey of 1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is KOYLAXPWMSVHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2.HI/c1-4-19-18(21-13-17(23)22-9-5-6-10-22)20-12-15-8-7-14(2)16(11-15)24-3;/h7-8,11H,4-6,9-10,12-13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 460.36 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111929350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).