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

C18H37IN4O — CID 111212288

IUPAC1-ethyl-3-octan-2-yl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCCCCCC(C)N/C(=N/CCCN1CCCC1=O)NCC.I
InChIInChI=1S/C18H36N4O.HI/c1-4-6-7-8-11-16(3)21-18(19-5-2)20-13-10-15-22-14-9-12-17(22)23;/h16H,4-15H2,1-3H3,(H2,19,20,21);1H
InChIKeyVCZKYILTRFKMRY-UHFFFAOYSA-N
MW452.43 g/mol
LogP3.53
Rot. Bonds11

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

1-ethyl-3-octan-2-yl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111212288) has the molecular formula C18H37IN4O and a molecular weight of 452.43 g/mol. Its IUPAC name is 1-ethyl-3-octan-2-yl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-octan-2-yl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111212288
Molecular FormulaC18H37IN4O
Molecular Weight452.43 g/mol
Exact Mass452.20
IUPAC Name1-ethyl-3-octan-2-yl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCCCCCC(C)N/C(=N/CCCN1CCCC1=O)NCC.I
InChIInChI=1S/C18H36N4O.HI/c1-4-6-7-8-11-16(3)21-18(19-5-2)20-13-10-15-22-14-9-12-17(22)23;/h16H,4-15H2,1-3H3,(H2,19,20,21);1H
InChIKeyVCZKYILTRFKMRY-UHFFFAOYSA-N
XLogP3.53
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 53.53
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-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1-ethyl-3-octan-2-ylguanidine
CID 111500405
1-ethyl-3-(1-methoxypropan-2-yl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111234479
1-ethyl-3-octan-2-yl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111212240
1-ethyl-3-(3-methylbutyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 110978181
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948955
1-ethyl-2-(3-morpholin-4-ylpropyl)-3-octan-2-ylguanidine;hydroiodide
CID 111212512
1-ethyl-3-[2-(2-methylpropoxy)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146908
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3-phenylbutyl)guanidine;hydroiodide
CID 111146700
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-octan-2-ylguanidine
CID 111212487
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136922932
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147172
1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147713

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-octan-2-yl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-octan-2-yl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (CID 111212288) is 1-ethyl-3-octan-2-yl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-octan-2-yl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-octan-2-yl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is CCCCCCC(C)N/C(=N/CCCN1CCCC1=O)NCC.I.
What is the InChIKey of 1-ethyl-3-octan-2-yl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is VCZKYILTRFKMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O.HI/c1-4-6-7-8-11-16(3)21-18(19-5-2)20-13-10-15-22-14-9-12-17(22)23;/h16H,4-15H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-octan-2-yl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
1-ethyl-3-octan-2-yl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 452.43 g/mol, XLogP of 3.53, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-octan-2-yl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111212288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).