1-butyl-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide

C19H35IN4 — CID 111152153

IUPAC1-butyl-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N/Cc1ccccc1CN(C)C(C)C)NCC.I
InChIInChI=1S/C19H34N4.HI/c1-6-8-13-21-19(20-7-2)22-14-17-11-9-10-12-18(17)15-23(5)16(3)4;/h9-12,16H,6-8,13-15H2,1-5H3,(H2,20,21,22);1H
InChIKeyWETQELDTUYRILF-UHFFFAOYSA-N
MW446.42 g/mol
LogP4.00
Rot. Bonds9

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

1-butyl-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111152153) has the molecular formula C19H35IN4 and a molecular weight of 446.42 g/mol. Its IUPAC name is 1-butyl-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111152153
Molecular FormulaC19H35IN4
Molecular Weight446.42 g/mol
Exact Mass446.19
IUPAC Name1-butyl-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N/Cc1ccccc1CN(C)C(C)C)NCC.I
InChIInChI=1S/C19H34N4.HI/c1-6-8-13-21-19(20-7-2)22-14-17-11-9-10-12-18(17)15-23(5)16(3)4;/h9-12,16H,6-8,13-15H2,1-5H3,(H2,20,21,22);1H
InChIKeyWETQELDTUYRILF-UHFFFAOYSA-N
XLogP4.00
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 54.00
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'}

Analyze 1-butyl-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127193
1-(2-ethoxyethyl)-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine
CID 111896561
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-hexylguanidine
CID 111161689
N-[2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927987
1-(3-butoxypropyl)-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111239554
1-cyclopropyl-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine
CID 110987658
1-butyl-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151831
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111702395
1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111690621
1-ethyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940626
1-ethyl-3-pentyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111129994
1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111852192

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide (CID 111152153) is 1-butyl-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide is CCCCN/C(=N/Cc1ccccc1CN(C)C(C)C)NCC.I.
What is the InChIKey of 1-butyl-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is WETQELDTUYRILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4.HI/c1-6-8-13-21-19(20-7-2)22-14-17-11-9-10-12-18(17)15-23(5)16(3)4;/h9-12,16H,6-8,13-15H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-butyl-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide?
1-butyl-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 446.42 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111152153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).