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

C25H35IN4O2 — CID 111275092

IUPAC1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)N(C)Cc1ccc(OCC)cc1.I
InChIInChI=1S/C25H34N4O2.HI/c1-4-26-25(28(3)18-20-11-13-23(14-12-20)31-5-2)27-17-21-8-6-9-22(16-21)19-29-15-7-10-24(29)30;/h6,8-9,11-14,16H,4-5,7,10,15,17-19H2,1-3H3,(H,26,27);1H
InChIKeyBGRKANQIHJEXPP-UHFFFAOYSA-N
MW550.49 g/mol
LogP4.42
Rot. Bonds9

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

1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111275092) has the molecular formula C25H35IN4O2 and a molecular weight of 550.49 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111275092
Molecular FormulaC25H35IN4O2
Molecular Weight550.49 g/mol
Exact Mass550.18
IUPAC Name1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)N(C)Cc1ccc(OCC)cc1.I
InChIInChI=1S/C25H34N4O2.HI/c1-4-26-25(28(3)18-20-11-13-23(14-12-20)31-5-2)27-17-21-8-6-9-22(16-21)19-29-15-7-10-24(29)30;/h6,8-9,11-14,16H,4-5,7,10,15,17-19H2,1-3H3,(H,26,27);1H
InChIKeyBGRKANQIHJEXPP-UHFFFAOYSA-N
XLogP4.42
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.49
LogP ≤ 54.42
H-Bond Donors ≤ 51
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

3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111272048
1-benzyl-3-ethyl-1-methyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110950462
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111296715
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111271226
1,3-diethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110915316
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109455269
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111296713
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111274973
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111287039
2-[3-[[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111274915
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111181379
ethyl 4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162655

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111275092) is 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)N(C)Cc1ccc(OCC)cc1.I.
What is the InChIKey of 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is BGRKANQIHJEXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2.HI/c1-4-26-25(28(3)18-20-11-13-23(14-12-20)31-5-2)27-17-21-8-6-9-22(16-21)19-29-15-7-10-24(29)30;/h6,8-9,11-14,16H,4-5,7,10,15,17-19H2,1-3H3,(H,26,27);1H.
What are the key properties of 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 550.49 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111275092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).