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

C17H26ClIN4O — CID 111132096

IUPAC2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1)NCCCN1CCCC1=O.I
InChIInChI=1S/C17H25ClN4O.HI/c1-2-19-17(21-13-14-6-8-15(18)9-7-14)20-10-4-12-22-11-3-5-16(22)23;/h6-9H,2-5,10-13H2,1H3,(H2,19,20,21);1H
InChIKeyLCFHLLIBPFOSST-UHFFFAOYSA-N
MW464.78 g/mol
LogP3.03
Rot. Bonds7

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

2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111132096) has the molecular formula C17H26ClIN4O and a molecular weight of 464.78 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111132096
Molecular FormulaC17H26ClIN4O
Molecular Weight464.78 g/mol
Exact Mass464.08
IUPAC Name2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1)NCCCN1CCCC1=O.I
InChIInChI=1S/C17H25ClN4O.HI/c1-2-19-17(21-13-14-6-8-15(18)9-7-14)20-10-4-12-22-11-3-5-16(22)23;/h6-9H,2-5,10-13H2,1H3,(H2,19,20,21);1H
InChIKeyLCFHLLIBPFOSST-UHFFFAOYSA-N
XLogP3.03
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.78
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147933
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147181
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146805
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348141
N-butyl-4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111146950
1-ethyl-2-[(4-nitrophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146883
N-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111146878
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111147955
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111827870
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111347968
1-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111147592
1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146361

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (CID 111132096) is 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Cl)cc1)NCCCN1CCCC1=O.I.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is LCFHLLIBPFOSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4O.HI/c1-2-19-17(21-13-14-6-8-15(18)9-7-14)20-10-4-12-22-11-3-5-16(22)23;/h6-9H,2-5,10-13H2,1H3,(H2,19,20,21);1H.
What are the key properties of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 464.78 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111132096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).