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

C20H27ClN4O — CID 111197016

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
SMILESCCN/C(=N\CCCCn1ccccc1=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C20H27ClN4O/c1-2-22-20(24-14-12-17-8-10-18(21)11-9-17)23-13-4-6-16-25-15-5-3-7-19(25)26/h3,5,7-11,15H,2,4,6,12-14,16H2,1H3,(H2,22,23,24)
InChIKeyRCOSMUBSEWYXCU-UHFFFAOYSA-N
MW374.92 g/mol
LogP3.08
Rot. Bonds9

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

1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine (PubChem CID 111197016) has the molecular formula C20H27ClN4O and a molecular weight of 374.92 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
PubChem CID111197016
Molecular FormulaC20H27ClN4O
Molecular Weight374.92 g/mol
Exact Mass374.19
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
SMILESCCN/C(=N\CCCCn1ccccc1=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C20H27ClN4O/c1-2-22-20(24-14-12-17-8-10-18(21)11-9-17)23-13-4-6-16-25-15-5-3-7-19(25)26/h3,5,7-11,15H,2,4,6,12-14,16H2,1H3,(H2,22,23,24)
InChIKeyRCOSMUBSEWYXCU-UHFFFAOYSA-N
XLogP3.08
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.92
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111613474
1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-(3-phenylpropyl)guanidine;hydroiodide
CID 111199683
2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111720297
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111197368
1-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004942
N,N-diethyl-3-[[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111942326
2-(3-ethoxypropyl)-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111224153
1-ethyl-2-[(4-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111244883
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111854433
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine
CID 111197354
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(5-methoxypentyl)guanidine
CID 111197170
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 110985756

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine (CID 111197016) is 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine is CCN/C(=N\CCCCn1ccccc1=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The InChIKey is RCOSMUBSEWYXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O/c1-2-22-20(24-14-12-17-8-10-18(21)11-9-17)23-13-4-6-16-25-15-5-3-7-19(25)26/h3,5,7-11,15H,2,4,6,12-14,16H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine has a molecular weight of 374.92 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine is sourced from PubChem (CID 111197016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).