1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine

C22H32N4O2 — CID 111275349

IUPAC1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
SMILESCCN/C(=N\CCCCn1ccccc1=O)N(C)Cc1ccc(OCC)cc1
InChIInChI=1S/C22H32N4O2/c1-4-23-22(24-15-7-9-17-26-16-8-6-10-21(26)27)25(3)18-19-11-13-20(14-12-19)28-5-2/h6,8,10-14,16H,4-5,7,9,15,17-18H2,1-3H3,(H,23,24)
InChIKeyIPUUJNBDMCOHAI-UHFFFAOYSA-N
MW384.52 g/mol
LogP3.12
Rot. Bonds10

About 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine

1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine (PubChem CID 111275349) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
PubChem CID111275349
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
SMILESCCN/C(=N\CCCCn1ccccc1=O)N(C)Cc1ccc(OCC)cc1
InChIInChI=1S/C22H32N4O2/c1-4-23-22(24-15-7-9-17-26-16-8-6-10-21(26)27)25(3)18-19-11-13-20(14-12-19)28-5-2/h6,8,10-14,16H,4-5,7,9,15,17-18H2,1-3H3,(H,23,24)
InChIKeyIPUUJNBDMCOHAI-UHFFFAOYSA-N
XLogP3.12
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.12
H-Bond Donors ≤ 51
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'}

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Related Compounds

1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111294917
ethyl 4-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]butanoate
CID 111275379
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111274737
2-[4-(diethylamino)butyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111275360
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine
CID 111275155
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111275154
2-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 111275416
N-[3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111274998
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111272788
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111272656
1-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004942
methyl 5-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]pentanoate
CID 110950776

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine (CID 111275349) is 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The canonical SMILES for 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine is CCN/C(=N\CCCCn1ccccc1=O)N(C)Cc1ccc(OCC)cc1.
What is the InChIKey of 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The InChIKey is IPUUJNBDMCOHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-4-23-22(24-15-7-9-17-26-16-8-6-10-21(26)27)25(3)18-19-11-13-20(14-12-19)28-5-2/h6,8,10-14,16H,4-5,7,9,15,17-18H2,1-3H3,(H,23,24).
What are the key properties of 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine has a molecular weight of 384.52 g/mol, XLogP of 3.12, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine is sourced from PubChem (CID 111275349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).