1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C24H36IN5O — CID 111394502

IUPAC1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCCCCn1ccccc1=O.I
InChIInChI=1S/C24H35N5O.HI/c1-2-25-24(26-14-4-6-18-29-17-5-3-9-23(29)30)27-19-21-10-12-22(13-11-21)20-28-15-7-8-16-28;/h3,5,9-13,17H,2,4,6-8,14-16,18-20H2,1H3,(H2,25,26,27);1H
InChIKeyVDLXXKBKHAAQRD-UHFFFAOYSA-N
MW537.49 g/mol
LogP3.60
Rot. Bonds10

About 1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111394502) has the molecular formula C24H36IN5O and a molecular weight of 537.49 g/mol. Its IUPAC name is 1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111394502
Molecular FormulaC24H36IN5O
Molecular Weight537.49 g/mol
Exact Mass537.20
IUPAC Name1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCCCCn1ccccc1=O.I
InChIInChI=1S/C24H35N5O.HI/c1-2-25-24(26-14-4-6-18-29-17-5-3-9-23(29)30)27-19-21-10-12-22(13-11-21)20-28-15-7-8-16-28;/h3,5,9-13,17H,2,4,6-8,14-16,18-20H2,1H3,(H2,25,26,27);1H
InChIKeyVDLXXKBKHAAQRD-UHFFFAOYSA-N
XLogP3.60
TPSA61.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.49
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-2-[(4-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111244883
1-butyl-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111150075
N-[2-[[N-ethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927925
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411199
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111854433
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111878087
1-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929547
1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111567742
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411432
1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-(3-phenylpropyl)guanidine;hydroiodide
CID 111199683
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393456
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147181

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111394502) is 1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCCCCn1ccccc1=O.I.
What is the InChIKey of 1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is VDLXXKBKHAAQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O.HI/c1-2-25-24(26-14-4-6-18-29-17-5-3-9-23(29)30)27-19-21-10-12-22(13-11-21)20-28-15-7-8-16-28;/h3,5,9-13,17H,2,4,6-8,14-16,18-20H2,1H3,(H2,25,26,27);1H.
What are the key properties of 1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 537.49 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111394502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).