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

C20H32N4O — CID 111209270

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
SMILESCCN/C(=N\CCCCn1ccccc1=O)NCCC1=CCCCC1
InChIInChI=1S/C20H32N4O/c1-2-21-20(23-15-13-18-10-4-3-5-11-18)22-14-7-9-17-24-16-8-6-12-19(24)25/h6,8,10,12,16H,2-5,7,9,11,13-15,17H2,1H3,(H2,21,22,23)
InChIKeyUUIZOIIRIXDZBJ-UHFFFAOYSA-N
MW344.50 g/mol
LogP3.07
Rot. Bonds9

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

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine (PubChem CID 111209270) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
PubChem CID111209270
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
SMILESCCN/C(=N\CCCCn1ccccc1=O)NCCC1=CCCCC1
InChIInChI=1S/C20H32N4O/c1-2-21-20(23-15-13-18-10-4-3-5-11-18)22-14-7-9-17-24-16-8-6-12-19(24)25/h6,8,10,12,16H,2-5,7,9,11,13-15,17H2,1H3,(H2,21,22,23)
InChIKeyUUIZOIIRIXDZBJ-UHFFFAOYSA-N
XLogP3.07
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.07
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine (CID 111209270) is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine is CCN/C(=N\CCCCn1ccccc1=O)NCCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The InChIKey is UUIZOIIRIXDZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O/c1-2-21-20(23-15-13-18-10-4-3-5-11-18)22-14-7-9-17-24-16-8-6-12-19(24)25/h6,8,10,12,16H,2-5,7,9,11,13-15,17H2,1H3,(H2,21,22,23).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine has a molecular weight of 344.50 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine is sourced from PubChem (CID 111209270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).