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

C24H33IN4O2 — CID 111665151

IUPAC1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCCC2=O)cc1)NCCC(O)c1ccccc1.I
InChIInChI=1S/C24H32N4O2.HI/c1-2-25-24(26-15-14-22(29)21-7-4-3-5-8-21)27-17-19-10-12-20(13-11-19)18-28-16-6-9-23(28)30;/h3-5,7-8,10-13,22,29H,2,6,9,14-18H2,1H3,(H2,25,26,27);1H
InChIKeyDUNWDQZUPKMWSC-UHFFFAOYSA-N
MW536.46 g/mol
LogP3.61
Rot. Bonds9

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

1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111665151) has the molecular formula C24H33IN4O2 and a molecular weight of 536.46 g/mol. Its IUPAC name is 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111665151
Molecular FormulaC24H33IN4O2
Molecular Weight536.46 g/mol
Exact Mass536.16
IUPAC Name1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCCC2=O)cc1)NCCC(O)c1ccccc1.I
InChIInChI=1S/C24H32N4O2.HI/c1-2-25-24(26-15-14-22(29)21-7-4-3-5-8-21)27-17-19-10-12-20(13-11-19)18-28-16-6-9-23(28)30;/h3-5,7-8,10-13,22,29H,2,6,9,14-18H2,1H3,(H2,25,26,27);1H
InChIKeyDUNWDQZUPKMWSC-UHFFFAOYSA-N
XLogP3.61
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.46
LogP ≤ 53.61
H-Bond Donors ≤ 53
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-(3-methylbutyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110977200
1-ethyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372646
1-ethyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372647
1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111635443
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109418435
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111361482
1-ethyl-3-(3-methylbutan-2-yl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111000540
1-ethyl-3-(4-methylsulfanylbutyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111627145
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111649047
1-ethyl-3-(5-methylhexan-2-yl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111203805
1-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342742
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-(3-hydroxy-3-phenylpropyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111665151) is 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN2CCCC2=O)cc1)NCCC(O)c1ccccc1.I.
What is the InChIKey of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is DUNWDQZUPKMWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2.HI/c1-2-25-24(26-15-14-22(29)21-7-4-3-5-8-21)27-17-19-10-12-20(13-11-19)18-28-16-6-9-23(28)30;/h3-5,7-8,10-13,22,29H,2,6,9,14-18H2,1H3,(H2,25,26,27);1H.
What are the key properties of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 536.46 g/mol, XLogP of 3.61, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111665151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).