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

C19H35IN4O — CID 111222244

IUPAC1-(3-ethoxypropyl)-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCc1ccccc1CN(C)C(C)C.I
InChIInChI=1S/C19H34N4O.HI/c1-6-24-13-9-12-21-19(20-4)22-14-17-10-7-8-11-18(17)15-23(5)16(2)3;/h7-8,10-11,16H,6,9,12-15H2,1-5H3,(H2,20,21,22);1H
InChIKeyKWQUOAPFTRCNTM-UHFFFAOYSA-N
MW462.42 g/mol
LogP3.24
Rot. Bonds10

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

1-(3-ethoxypropyl)-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111222244) has the molecular formula C19H35IN4O and a molecular weight of 462.42 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111222244
Molecular FormulaC19H35IN4O
Molecular Weight462.42 g/mol
Exact Mass462.19
IUPAC Name1-(3-ethoxypropyl)-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCc1ccccc1CN(C)C(C)C.I
InChIInChI=1S/C19H34N4O.HI/c1-6-24-13-9-12-21-19(20-4)22-14-17-10-7-8-11-18(17)15-23(5)16(2)3;/h7-8,10-11,16H,6,9,12-15H2,1-5H3,(H2,20,21,22);1H
InChIKeyKWQUOAPFTRCNTM-UHFFFAOYSA-N
XLogP3.24
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 53.24
H-Bond Donors ≤ 52
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-(4-ethoxybutyl)-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111943914
2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408401
1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222771
2-methyl-1-(3-methylbutyl)-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 110976928
2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(2-phenylethyl)guanidine
CID 111135391
2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111359804
1-(3-ethoxypropyl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
CID 111222465
1-[3-[di(propan-2-yl)amino]propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111691509
1-(3-ethoxypropyl)-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111222302
tert-butyl N-[2-[[N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884780
1-(4-ethoxybutyl)-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111944645
1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111896890

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide (CID 111222244) is 1-(3-ethoxypropyl)-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide is CCOCCCN/C(=N\C)NCc1ccccc1CN(C)C(C)C.I.
What is the InChIKey of 1-(3-ethoxypropyl)-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is KWQUOAPFTRCNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O.HI/c1-6-24-13-9-12-21-19(20-4)22-14-17-10-7-8-11-18(17)15-23(5)16(2)3;/h7-8,10-11,16H,6,9,12-15H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-(3-ethoxypropyl)-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide?
1-(3-ethoxypropyl)-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 462.42 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111222244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).