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

C19H40IN5 — CID 109497739

IUPAC3-ethyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/CC(C(C)C)N1CCN(C)CC1)NCC.I
InChIInChI=1S/C19H39N5.HI/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);1H
InChIKeyJTLUWOCKMQELLL-UHFFFAOYSA-N
MW465.47 g/mol
LogP2.74
Rot. Bonds9

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

3-ethyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109497739) has the molecular formula C19H40IN5 and a molecular weight of 465.47 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine;hydroiodide
PubChem CID109497739
Molecular FormulaC19H40IN5
Molecular Weight465.47 g/mol
Exact Mass465.23
IUPAC Name3-ethyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/CC(C(C)C)N1CCN(C)CC1)NCC.I
InChIInChI=1S/C19H39N5.HI/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);1H
InChIKeyJTLUWOCKMQELLL-UHFFFAOYSA-N
XLogP2.74
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 52.74
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-pent-4-enylguanidine
CID 109498636
3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497709
1-butyl-3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111160214
2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498597
3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109499511
3-ethyl-1-methyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-1-pent-4-enylguanidine;hydroiodide
CID 109495870
3-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109496030
3-ethyl-1-methyl-1-pent-4-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109498319
3-ethyl-1-hept-6-enyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 109483158
3-ethyl-2-(3-methoxypropyl)-1-methyl-1-pent-4-enylguanidine
CID 109498492
3-ethyl-2-[(1-hydroxycyclohexyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498855
3-ethyl-1-hept-6-enyl-1-methyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 109483318

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;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine;hydroiodide (CID 109497739) is 3-ethyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N/CC(C(C)C)N1CCN(C)CC1)NCC.I.
What is the InChIKey of 3-ethyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is JTLUWOCKMQELLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N5.HI/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);1H.
What are the key properties of 3-ethyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine;hydroiodide?
3-ethyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 465.47 g/mol, XLogP of 2.74, 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;hydroiodide is sourced from PubChem (CID 109497739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).