1-butyl-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide

C15H27IN4 — CID 111149833

IUPAC1-butyl-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCCN(C)c1ccccc1.I
InChIInChI=1S/C15H26N4.HI/c1-4-5-11-17-15(16-2)18-12-13-19(3)14-9-7-6-8-10-14;/h6-10H,4-5,11-13H2,1-3H3,(H2,16,17,18);1H
InChIKeyJHIDPPQJXKDWEK-UHFFFAOYSA-N
MW390.31 g/mol
LogP2.71
Rot. Bonds7

About 1-butyl-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide

1-butyl-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide (PubChem CID 111149833) has the molecular formula C15H27IN4 and a molecular weight of 390.31 g/mol. Its IUPAC name is 1-butyl-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide
PubChem CID111149833
Molecular FormulaC15H27IN4
Molecular Weight390.31 g/mol
Exact Mass390.13
IUPAC Name1-butyl-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCCN(C)c1ccccc1.I
InChIInChI=1S/C15H26N4.HI/c1-4-5-11-17-15(16-2)18-12-13-19(3)14-9-7-6-8-10-14;/h6-10H,4-5,11-13H2,1-3H3,(H2,16,17,18);1H
InChIKeyJHIDPPQJXKDWEK-UHFFFAOYSA-N
XLogP2.71
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-methyl-1-[4-(N-methylanilino)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627777
1-(2-ethoxyethyl)-2-methyl-3-[3-(N-methylanilino)propyl]guanidine
CID 111894995
2-butyl-1-ethyl-3-[2-(N-methylanilino)ethyl]guanidine
CID 111151774
2-methyl-1-[3-(N-methylanilino)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904512
1-tert-butyl-2-methyl-3-[3-(N-methylanilino)propyl]guanidine
CID 110965468
2-methyl-1-[2-(N-methylanilino)ethyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962486
1-(cyclopropylmethyl)-2-methyl-3-[4-(N-methylanilino)butyl]guanidine
CID 111867904
2-methyl-1-[2-(N-methylanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259271
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide
CID 111353747
1-butyl-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 111151724
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide
CID 111170884
1-butyl-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine
CID 111151966

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide (CID 111149833) is 1-butyl-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide is CCCCN/C(=N\C)NCCN(C)c1ccccc1.I.
What is the InChIKey of 1-butyl-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide?
The InChIKey is JHIDPPQJXKDWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4.HI/c1-4-5-11-17-15(16-2)18-12-13-19(3)14-9-7-6-8-10-14;/h6-10H,4-5,11-13H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-butyl-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide?
1-butyl-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide has a molecular weight of 390.31 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111149833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).