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

C24H33IN4O2 — CID 111929390

IUPAC1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[2-(4-phenylmethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCCc1ccc(OCc2ccccc2)cc1.I
InChIInChI=1S/C24H32N4O2.HI/c1-2-25-24(27-18-23(29)28-16-6-7-17-28)26-15-14-20-10-12-22(13-11-20)30-19-21-8-4-3-5-9-21;/h3-5,8-13H,2,6-7,14-19H2,1H3,(H2,25,26,27);1H
InChIKeyFTMDLEMUEJINDN-UHFFFAOYSA-N
MW536.46 g/mol
LogP3.60
Rot. Bonds9

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

1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[2-(4-phenylmethoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111929390) has the molecular formula C24H33IN4O2 and a molecular weight of 536.46 g/mol. Its IUPAC name is 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[2-(4-phenylmethoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[2-(4-phenylmethoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111929390
Molecular FormulaC24H33IN4O2
Molecular Weight536.46 g/mol
Exact Mass536.16
IUPAC Name1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[2-(4-phenylmethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCCc1ccc(OCc2ccccc2)cc1.I
InChIInChI=1S/C24H32N4O2.HI/c1-2-25-24(27-18-23(29)28-16-6-7-17-28)26-15-14-20-10-12-22(13-11-20)30-19-21-8-4-3-5-9-21;/h3-5,8-13H,2,6-7,14-19H2,1H3,(H2,25,26,27);1H
InChIKeyFTMDLEMUEJINDN-UHFFFAOYSA-N
XLogP3.60
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.46
LogP ≤ 53.60
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-3-[2-(4-methoxyphenyl)ethyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111169688
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111197239
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111230554
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(5-phenylpentyl)guanidine
CID 111929397
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111197240
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111613540
N-[4-[2-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111928733
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111357730
1-[2-[benzyl(methyl)amino]ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111930028
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide
CID 111928678
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111171242
1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111668725

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[2-(4-phenylmethoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[2-(4-phenylmethoxyphenyl)ethyl]guanidine;hydroiodide (CID 111929390) is 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[2-(4-phenylmethoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[2-(4-phenylmethoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[2-(4-phenylmethoxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCCC1)NCCc1ccc(OCc2ccccc2)cc1.I.
What is the InChIKey of 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[2-(4-phenylmethoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is FTMDLEMUEJINDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2.HI/c1-2-25-24(27-18-23(29)28-16-6-7-17-28)26-15-14-20-10-12-22(13-11-20)30-19-21-8-4-3-5-9-21;/h3-5,8-13H,2,6-7,14-19H2,1H3,(H2,25,26,27);1H.
What are the key properties of 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[2-(4-phenylmethoxyphenyl)ethyl]guanidine;hydroiodide?
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[2-(4-phenylmethoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 536.46 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[2-(4-phenylmethoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111929390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).