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

C20H33IN4O2 — CID 111147483

IUPAC1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC1=O)NCCCc1ccc(OC)cc1.I
InChIInChI=1S/C20H32N4O2.HI/c1-3-21-20(23-14-6-16-24-15-5-8-19(24)25)22-13-4-7-17-9-11-18(26-2)12-10-17;/h9-12H,3-8,13-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyNFDNJXJAQZCHKN-UHFFFAOYSA-N
MW488.41 g/mol
LogP2.81
Rot. Bonds10

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

1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111147483) has the molecular formula C20H33IN4O2 and a molecular weight of 488.41 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111147483
Molecular FormulaC20H33IN4O2
Molecular Weight488.41 g/mol
Exact Mass488.16
IUPAC Name1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC1=O)NCCCc1ccc(OC)cc1.I
InChIInChI=1S/C20H32N4O2.HI/c1-3-21-20(23-14-6-16-24-15-5-8-19(24)25)22-13-4-7-17-9-11-18(26-2)12-10-17;/h9-12H,3-8,13-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyNFDNJXJAQZCHKN-UHFFFAOYSA-N
XLogP2.81
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-methoxyphenyl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111148088
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3-phenylpropyl)guanidine
CID 111146773
1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348075
1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348076
1-ethyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111347885
1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111792626
1-[3-(3-bromophenyl)propyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111761216
1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111601749
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147718
1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111796399
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147260
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147719

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (CID 111147483) is 1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCCC1=O)NCCCc1ccc(OC)cc1.I.
What is the InChIKey of 1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is NFDNJXJAQZCHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2.HI/c1-3-21-20(23-14-6-16-24-15-5-8-19(24)25)22-13-4-7-17-9-11-18(26-2)12-10-17;/h9-12H,3-8,13-16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 488.41 g/mol, XLogP of 2.81, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111147483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).