1,2-dimethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-1-pent-4-enylguanidine

C18H30N4O — CID 109497601

IUPAC1,2-dimethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCCCCn1c(C)cccc1=O
InChIInChI=1S/C18H30N4O/c1-5-6-8-14-21(4)18(19-3)20-13-7-9-15-22-16(2)11-10-12-17(22)23/h5,10-12H,1,6-9,13-15H2,2-4H3,(H,19,20)
InChIKeyAHAISORGHBJZGA-UHFFFAOYSA-N
MW318.47 g/mol
LogP2.41
Rot. Bonds9

About 1,2-dimethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-1-pent-4-enylguanidine

1,2-dimethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-1-pent-4-enylguanidine (PubChem CID 109497601) has the molecular formula C18H30N4O and a molecular weight of 318.47 g/mol. Its IUPAC name is 1,2-dimethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-1-pent-4-enylguanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-1-pent-4-enylguanidine
PubChem CID109497601
Molecular FormulaC18H30N4O
Molecular Weight318.47 g/mol
Exact Mass318.24
IUPAC Name1,2-dimethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCCCCn1c(C)cccc1=O
InChIInChI=1S/C18H30N4O/c1-5-6-8-14-21(4)18(19-3)20-13-7-9-15-22-16(2)11-10-12-17(22)23/h5,10-12H,1,6-9,13-15H2,2-4H3,(H,19,20)
InChIKeyAHAISORGHBJZGA-UHFFFAOYSA-N
XLogP2.41
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 52.41
H-Bond Donors ≤ 51
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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Related Compounds

1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111305883
3-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109483783
1,2-dimethyl-1-pent-4-enyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 109499112
1,2-dimethyl-1-pent-4-enyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 109499111
1,2-dimethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-pent-4-enylguanidine
CID 109497663
3-bromo-N-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]benzamide;hydroiodide
CID 109497592
3-[2-(benzenesulfonamido)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496464
3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497508
1,2-dimethyl-1-pent-4-enyl-3-(4-phenylmethoxybutyl)guanidine
CID 109497077
2-chloro-N-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 109497231
3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497277
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109482977

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-1-pent-4-enylguanidine?
The IUPAC name of 1,2-dimethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-1-pent-4-enylguanidine (CID 109497601) is 1,2-dimethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-1-pent-4-enylguanidine.
What is the SMILES notation for 1,2-dimethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-1-pent-4-enylguanidine?
The canonical SMILES for 1,2-dimethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N\C)NCCCCn1c(C)cccc1=O.
What is the InChIKey of 1,2-dimethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-1-pent-4-enylguanidine?
The InChIKey is AHAISORGHBJZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-5-6-8-14-21(4)18(19-3)20-13-7-9-15-22-16(2)11-10-12-17(22)23/h5,10-12H,1,6-9,13-15H2,2-4H3,(H,19,20).
What are the key properties of 1,2-dimethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-1-pent-4-enylguanidine?
1,2-dimethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-1-pent-4-enylguanidine has a molecular weight of 318.47 g/mol, XLogP of 2.41, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-1-pent-4-enylguanidine is sourced from PubChem (CID 109497601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).