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

C20H33IN4O2 — CID 111183829

IUPAC1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCCC(CC)N1CCCC1=O.I
InChIInChI=1S/C20H32N4O2.HI/c1-4-17(24-14-6-7-19(24)25)12-13-22-20(21-5-2)23-15-16-8-10-18(26-3)11-9-16;/h8-11,17H,4-7,12-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyMMGPHEIPOXSLRT-UHFFFAOYSA-N
MW488.41 g/mol
LogP3.16
Rot. Bonds9

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

1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide (PubChem CID 111183829) has the molecular formula C20H33IN4O2 and a molecular weight of 488.41 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
PubChem CID111183829
Molecular FormulaC20H33IN4O2
Molecular Weight488.41 g/mol
Exact Mass488.16
IUPAC Name1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCCC(CC)N1CCCC1=O.I
InChIInChI=1S/C20H32N4O2.HI/c1-4-17(24-14-6-7-19(24)25)12-13-22-20(21-5-2)23-15-16-8-10-18(26-3)11-9-16;/h8-11,17H,4-7,12-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyMMGPHEIPOXSLRT-UHFFFAOYSA-N
XLogP3.16
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 53.16
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

4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)pentylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873755
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111410686
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111175538
1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 111360505
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 109417201
2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111414011
1-ethyl-3-(3-methylbutyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110977200
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 109469071
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111654003
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 111324482
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111182599
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181682

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide (CID 111183829) is 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)cc1)NCCC(CC)N1CCCC1=O.I.
What is the InChIKey of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
The InChIKey is MMGPHEIPOXSLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2.HI/c1-4-17(24-14-6-7-19(24)25)12-13-22-20(21-5-2)23-15-16-8-10-18(26-3)11-9-16;/h8-11,17H,4-7,12-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide has a molecular weight of 488.41 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide is sourced from PubChem (CID 111183829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).