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

C19H30N4O — CID 111208680

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
SMILESC/N=C(/NCCCCn1ccccc1=O)NCCC1=CCCCC1
InChIInChI=1S/C19H30N4O/c1-20-19(22-14-12-17-9-3-2-4-10-17)21-13-6-8-16-23-15-7-5-11-18(23)24/h5,7,9,11,15H,2-4,6,8,10,12-14,16H2,1H3,(H2,20,21,22)
InChIKeyKJUJBFZRBXUJBP-UHFFFAOYSA-N
MW330.48 g/mol
LogP2.68
Rot. Bonds8

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

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine (PubChem CID 111208680) has the molecular formula C19H30N4O and a molecular weight of 330.48 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
PubChem CID111208680
Molecular FormulaC19H30N4O
Molecular Weight330.48 g/mol
Exact Mass330.24
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
SMILESC/N=C(/NCCCCn1ccccc1=O)NCCC1=CCCCC1
InChIInChI=1S/C19H30N4O/c1-20-19(22-14-12-17-9-3-2-4-10-17)21-13-6-8-16-23-15-7-5-11-18(23)24/h5,7,9,11,15H,2-4,6,8,10,12-14,16H2,1H3,(H2,20,21,22)
InChIKeyKJUJBFZRBXUJBP-UHFFFAOYSA-N
XLogP2.68
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.68
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]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine (CID 111208680) is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine is C/N=C(/NCCCCn1ccccc1=O)NCCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The InChIKey is KJUJBFZRBXUJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O/c1-20-19(22-14-12-17-9-3-2-4-10-17)21-13-6-8-16-23-15-7-5-11-18(23)24/h5,7,9,11,15H,2-4,6,8,10,12-14,16H2,1H3,(H2,20,21,22).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine has a molecular weight of 330.48 g/mol, XLogP of 2.68, 8 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]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine is sourced from PubChem (CID 111208680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).