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

C19H30ClIN4O — CID 111175538

IUPAC2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCCC(CC)N1CCCC1=O.I
InChIInChI=1S/C19H29ClN4O.HI/c1-3-16(24-13-7-10-18(24)25)11-12-22-19(21-4-2)23-14-15-8-5-6-9-17(15)20;/h5-6,8-9,16H,3-4,7,10-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyAQOGTEWMOPUPON-UHFFFAOYSA-N
MW492.83 g/mol
LogP3.80
Rot. Bonds8

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

2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide (PubChem CID 111175538) has the molecular formula C19H30ClIN4O and a molecular weight of 492.83 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
PubChem CID111175538
Molecular FormulaC19H30ClIN4O
Molecular Weight492.83 g/mol
Exact Mass492.12
IUPAC Name2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCCC(CC)N1CCCC1=O.I
InChIInChI=1S/C19H29ClN4O.HI/c1-3-16(24-13-7-10-18(24)25)11-12-22-19(21-4-2)23-14-15-8-5-6-9-17(15)20;/h5-6,8-9,16H,3-4,7,10-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyAQOGTEWMOPUPON-UHFFFAOYSA-N
XLogP3.80
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.83
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-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
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111183829
4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)pentylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873755
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373498
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 111324482
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012607
2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110924859
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
1,3-diethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110914902
1-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111225208

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide (CID 111175538) is 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1Cl)NCCC(CC)N1CCCC1=O.I.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
The InChIKey is AQOGTEWMOPUPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN4O.HI/c1-3-16(24-13-7-10-18(24)25)11-12-22-19(21-4-2)23-14-15-8-5-6-9-17(15)20;/h5-6,8-9,16H,3-4,7,10-14H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide has a molecular weight of 492.83 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide is sourced from PubChem (CID 111175538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).