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

C19H39N5 — CID 109497740

IUPAC3-ethyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/CC(C(C)C)N1CCN(C)CC1)NCC
InChIInChI=1S/C19H39N5/c1-7-9-10-11-23(6)19(20-8-2)21-16-18(17(3)4)24-14-12-22(5)13-15-24/h7,17-18H,1,8-16H2,2-6H3,(H,20,21)
InChIKeySILKSHPNSFNDCE-UHFFFAOYSA-N
MW337.56 g/mol
LogP2.12
Rot. Bonds9

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

3-ethyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine (PubChem CID 109497740) has the molecular formula C19H39N5 and a molecular weight of 337.56 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine
PubChem CID109497740
Molecular FormulaC19H39N5
Molecular Weight337.56 g/mol
Exact Mass337.32
IUPAC Name3-ethyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/CC(C(C)C)N1CCN(C)CC1)NCC
InChIInChI=1S/C19H39N5/c1-7-9-10-11-23(6)19(20-8-2)21-16-18(17(3)4)24-14-12-22(5)13-15-24/h7,17-18H,1,8-16H2,2-6H3,(H,20,21)
InChIKeySILKSHPNSFNDCE-UHFFFAOYSA-N
XLogP2.12
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.56
LogP ≤ 52.12
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 3-ethyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine?
The IUPAC name of 3-ethyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine (CID 109497740) is 3-ethyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine.
What is the SMILES notation for 3-ethyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine?
The canonical SMILES for 3-ethyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N/CC(C(C)C)N1CCN(C)CC1)NCC.
What is the InChIKey of 3-ethyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine?
The InChIKey is SILKSHPNSFNDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N5/c1-7-9-10-11-23(6)19(20-8-2)21-16-18(17(3)4)24-14-12-22(5)13-15-24/h7,17-18H,1,8-16H2,2-6H3,(H,20,21).
What are the key properties of 3-ethyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine?
3-ethyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine has a molecular weight of 337.56 g/mol, XLogP of 2.12, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine is sourced from PubChem (CID 109497740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).