1-butyl-3-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-1-methylguanidine;hydroiodide

C15H35IN4 — CID 111158906

IUPAC1-butyl-3-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-1-methylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N\CCN(CC)C(C)C)NCC.I
InChIInChI=1S/C15H34N4.HI/c1-7-10-12-18(6)15(16-8-2)17-11-13-19(9-3)14(4)5;/h14H,7-13H2,1-6H3,(H,16,17);1H
InChIKeyIEPFTAWAQUBRLQ-UHFFFAOYSA-N
MW398.38 g/mol
LogP3.03
Rot. Bonds9

About 1-butyl-3-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-1-methylguanidine;hydroiodide

1-butyl-3-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-1-methylguanidine;hydroiodide (PubChem CID 111158906) has the molecular formula C15H35IN4 and a molecular weight of 398.38 g/mol. Its IUPAC name is 1-butyl-3-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-1-methylguanidine;hydroiodide
PubChem CID111158906
Molecular FormulaC15H35IN4
Molecular Weight398.38 g/mol
Exact Mass398.19
IUPAC Name1-butyl-3-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-1-methylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N\CCN(CC)C(C)C)NCC.I
InChIInChI=1S/C15H34N4.HI/c1-7-10-12-18(6)15(16-8-2)17-11-13-19(9-3)14(4)5;/h14H,7-13H2,1-6H3,(H,16,17);1H
InChIKeyIEPFTAWAQUBRLQ-UHFFFAOYSA-N
XLogP3.03
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-2-[2-[ethyl(methyl)amino]ethyl]-1-methylguanidine
CID 111159221
1-butyl-3-ethyl-1-methyl-2-(3-methylbutyl)guanidine
CID 111160280
methyl 3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111158696
1-butyl-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine
CID 111158843
1-butyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine
CID 111158413
1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125096
2-butyl-1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111150469
1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111159773
1-butyl-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine;hydroiodide
CID 111158316
2-butyl-1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]guanidine
CID 111150470
ethyl 7-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide
CID 111160147
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide
CID 111160379

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 1-butyl-3-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-1-methylguanidine;hydroiodide (CID 111158906) is 1-butyl-3-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-1-methylguanidine;hydroiodide is CCCCN(C)/C(=N\CCN(CC)C(C)C)NCC.I.
What is the InChIKey of 1-butyl-3-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-1-methylguanidine;hydroiodide?
The InChIKey is IEPFTAWAQUBRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H34N4.HI/c1-7-10-12-18(6)15(16-8-2)17-11-13-19(9-3)14(4)5;/h14H,7-13H2,1-6H3,(H,16,17);1H.
What are the key properties of 1-butyl-3-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-1-methylguanidine;hydroiodide?
1-butyl-3-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-1-methylguanidine;hydroiodide has a molecular weight of 398.38 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111158906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).