2-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide

C20H25IN4O2 — CID 111597433

IUPAC2-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
SMILESI.N/C(=N\CCCN1CCCC1=O)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C20H24N4O2.HI/c21-20(22-12-6-14-24-13-5-11-19(24)25)23-16-7-4-10-18(15-16)26-17-8-2-1-3-9-17;/h1-4,7-10,15H,5-6,11-14H2,(H3,21,22,23);1H
InChIKeyFOBHCAKJPBIJGZ-UHFFFAOYSA-N
MW480.35 g/mol
LogP3.84
Rot. Bonds7

About 2-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide

2-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide (PubChem CID 111597433) has the molecular formula C20H25IN4O2 and a molecular weight of 480.35 g/mol. Its IUPAC name is 2-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
PubChem CID111597433
Molecular FormulaC20H25IN4O2
Molecular Weight480.35 g/mol
Exact Mass480.10
IUPAC Name2-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
SMILESI.N/C(=N\CCCN1CCCC1=O)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C20H24N4O2.HI/c21-20(22-12-6-14-24-13-5-11-19(24)25)23-16-7-4-10-18(15-16)26-17-8-2-1-3-9-17;/h1-4,7-10,15H,5-6,11-14H2,(H3,21,22,23);1H
InChIKeyFOBHCAKJPBIJGZ-UHFFFAOYSA-N
XLogP3.84
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.35
LogP ≤ 53.84
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-(3-methoxyphenyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111023053
2-[4-(2-oxo-1-pyridinyl)butyl]-1-(3-phenoxyphenyl)guanidine
CID 111599634
2-(2-oxo-2-piperidin-1-ylethyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111598749
2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111598697
1-(3-phenoxyphenyl)-2-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111598315
4-[[amino-(3-phenoxyanilino)methylidene]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111599045
2-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111720592
tert-butyl N-[3-[[amino-(3-phenoxyanilino)methylidene]amino]propyl]carbamate
CID 111598244
1-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034741
2-[[amino-(3-phenoxyanilino)methylidene]amino]-N-phenylacetamide
CID 111599308
2-[(1-methylpyrrolidin-2-yl)methyl]-1-(3-phenoxyphenyl)guanidine
CID 111599414
2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111599057

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide (CID 111597433) is 2-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide is I.N/C(=N\CCCN1CCCC1=O)Nc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The InChIKey is FOBHCAKJPBIJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2.HI/c21-20(22-12-6-14-24-13-5-11-19(24)25)23-16-7-4-10-18(15-16)26-17-8-2-1-3-9-17;/h1-4,7-10,15H,5-6,11-14H2,(H3,21,22,23);1H.
What are the key properties of 2-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
2-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide has a molecular weight of 480.35 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111597433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).