1,2-dimethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine

C18H37N5 — CID 109497230

IUPAC1,2-dimethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCC(C(C)C)N1CCN(C)CC1
InChIInChI=1S/C18H37N5/c1-7-8-9-10-22(6)18(19-4)20-15-17(16(2)3)23-13-11-21(5)12-14-23/h7,16-17H,1,8-15H2,2-6H3,(H,19,20)
InChIKeyUKLCEEXJVJSJLP-UHFFFAOYSA-N
MW323.53 g/mol
LogP1.73
Rot. Bonds8

About 1,2-dimethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine

1,2-dimethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine (PubChem CID 109497230) has the molecular formula C18H37N5 and a molecular weight of 323.53 g/mol. Its IUPAC name is 1,2-dimethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine
PubChem CID109497230
Molecular FormulaC18H37N5
Molecular Weight323.53 g/mol
Exact Mass323.30
IUPAC Name1,2-dimethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCC(C(C)C)N1CCN(C)CC1
InChIInChI=1S/C18H37N5/c1-7-8-9-10-22(6)18(19-4)20-15-17(16(2)3)23-13-11-21(5)12-14-23/h7,16-17H,1,8-15H2,2-6H3,(H,19,20)
InChIKeyUKLCEEXJVJSJLP-UHFFFAOYSA-N
XLogP1.73
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.53
LogP ≤ 51.73
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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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine?
The IUPAC name of 1,2-dimethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine (CID 109497230) is 1,2-dimethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine.
What is the SMILES notation for 1,2-dimethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine?
The canonical SMILES for 1,2-dimethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N\C)NCC(C(C)C)N1CCN(C)CC1.
What is the InChIKey of 1,2-dimethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine?
The InChIKey is UKLCEEXJVJSJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5/c1-7-8-9-10-22(6)18(19-4)20-15-17(16(2)3)23-13-11-21(5)12-14-23/h7,16-17H,1,8-15H2,2-6H3,(H,19,20).
What are the key properties of 1,2-dimethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine?
1,2-dimethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine has a molecular weight of 323.53 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine is sourced from PubChem (CID 109497230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).