2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[3-(1-phenylethoxy)propyl]guanidine

C22H32N4O2 — CID 111402961

IUPAC2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESC/N=C(/NCCCCn1ccccc1=O)NCCCOC(C)c1ccccc1
InChIInChI=1S/C22H32N4O2/c1-19(20-11-4-3-5-12-20)28-18-10-15-25-22(23-2)24-14-7-9-17-26-16-8-6-13-21(26)27/h3-6,8,11-13,16,19H,7,9-10,14-15,17-18H2,1-2H3,(H2,23,24,25)
InChIKeyPNYXRGIIWMCRSD-UHFFFAOYSA-N
MW384.52 g/mol
LogP2.96
Rot. Bonds11

About 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[3-(1-phenylethoxy)propyl]guanidine

2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[3-(1-phenylethoxy)propyl]guanidine (PubChem CID 111402961) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[3-(1-phenylethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[3-(1-phenylethoxy)propyl]guanidine
PubChem CID111402961
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESC/N=C(/NCCCCn1ccccc1=O)NCCCOC(C)c1ccccc1
InChIInChI=1S/C22H32N4O2/c1-19(20-11-4-3-5-12-20)28-18-10-15-25-22(23-2)24-14-7-9-17-26-16-8-6-13-21(26)27/h3-6,8,11-13,16,19H,7,9-10,14-15,17-18H2,1-2H3,(H2,23,24,25)
InChIKeyPNYXRGIIWMCRSD-UHFFFAOYSA-N
XLogP2.96
TPSA67.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.96
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'}

Analyze 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[3-(1-phenylethoxy)propyl]guanidine with MolForge

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Related Compounds

2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111402966
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111400893
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126471
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403714
2-methyl-N-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111403548
1-(3-methoxypropyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 110976301
2-methyl-1-(3-methylbutan-2-yl)-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111002571
1,2-dimethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 75526639
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403855
1-butan-2-yl-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 110943652
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111403820
1-ethyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403196

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[3-(1-phenylethoxy)propyl]guanidine?
The IUPAC name of 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[3-(1-phenylethoxy)propyl]guanidine (CID 111402961) is 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[3-(1-phenylethoxy)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[3-(1-phenylethoxy)propyl]guanidine?
The canonical SMILES for 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[3-(1-phenylethoxy)propyl]guanidine is C/N=C(/NCCCCn1ccccc1=O)NCCCOC(C)c1ccccc1.
What is the InChIKey of 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[3-(1-phenylethoxy)propyl]guanidine?
The InChIKey is PNYXRGIIWMCRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-19(20-11-4-3-5-12-20)28-18-10-15-25-22(23-2)24-14-7-9-17-26-16-8-6-13-21(26)27/h3-6,8,11-13,16,19H,7,9-10,14-15,17-18H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[3-(1-phenylethoxy)propyl]guanidine?
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[3-(1-phenylethoxy)propyl]guanidine has a molecular weight of 384.52 g/mol, XLogP of 2.96, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[3-(1-phenylethoxy)propyl]guanidine is sourced from PubChem (CID 111402961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).