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

C17H38IN5 — CID 111159773

IUPAC1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESCCCCN(C)/C(=N/CCCCN1CCN(C)CC1)NCC.I
InChIInChI=1S/C17H37N5.HI/c1-5-7-11-21(4)17(18-6-2)19-10-8-9-12-22-15-13-20(3)14-16-22;/h5-16H2,1-4H3,(H,18,19);1H
InChIKeyPWXYAWWVQKVCIB-UHFFFAOYSA-N
MW439.43 g/mol
LogP2.33
Rot. Bonds9

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

1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 111159773) has the molecular formula C17H38IN5 and a molecular weight of 439.43 g/mol. Its IUPAC name is 1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
PubChem CID111159773
Molecular FormulaC17H38IN5
Molecular Weight439.43 g/mol
Exact Mass439.22
IUPAC Name1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESCCCCN(C)/C(=N/CCCCN1CCN(C)CC1)NCC.I
InChIInChI=1S/C17H37N5.HI/c1-5-7-11-21(4)17(18-6-2)19-10-8-9-12-22-15-13-20(3)14-16-22;/h5-16H2,1-4H3,(H,18,19);1H
InChIKeyPWXYAWWVQKVCIB-UHFFFAOYSA-N
XLogP2.33
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 52.33
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'}

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Related Compounds

1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111159466
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide
CID 111160379
1-butyl-3-ethyl-1-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111159043
3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299066
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111241306
3-ethyl-1-hept-6-enyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 109483158
1-butyl-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-1-methylguanidine
CID 111159221
methyl 3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111158696
1-butyl-3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111160214
1-ethyl-2-hexyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111161746
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 109455615
1-butyl-3-ethyl-1-methyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111158271

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (CID 111159773) is 1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is CCCCN(C)/C(=N/CCCCN1CCN(C)CC1)NCC.I.
What is the InChIKey of 1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The InChIKey is PWXYAWWVQKVCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N5.HI/c1-5-7-11-21(4)17(18-6-2)19-10-8-9-12-22-15-13-20(3)14-16-22;/h5-16H2,1-4H3,(H,18,19);1H.
What are the key properties of 1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 439.43 g/mol, XLogP of 2.33, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111159773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).