1-ethyl-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-(3-methylbutyl)guanidine;hydroiodide

C21H39IN4O2 — CID 110978736

IUPAC1-ethyl-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-(3-methylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCCN(C)CCOC)c1)NCCC(C)C.I
InChIInChI=1S/C21H38N4O2.HI/c1-6-22-21(23-11-10-18(2)3)24-17-19-8-7-9-20(16-19)27-15-13-25(4)12-14-26-5;/h7-9,16,18H,6,10-15,17H2,1-5H3,(H2,22,23,24);1H
InChIKeyKGQBZTBFSRPNPQ-UHFFFAOYSA-N
MW506.47 g/mol
LogP3.36
Rot. Bonds13

About 1-ethyl-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-(3-methylbutyl)guanidine;hydroiodide

1-ethyl-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 110978736) has the molecular formula C21H39IN4O2 and a molecular weight of 506.47 g/mol. Its IUPAC name is 1-ethyl-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-(3-methylbutyl)guanidine;hydroiodide
PubChem CID110978736
Molecular FormulaC21H39IN4O2
Molecular Weight506.47 g/mol
Exact Mass506.21
IUPAC Name1-ethyl-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-(3-methylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCCN(C)CCOC)c1)NCCC(C)C.I
InChIInChI=1S/C21H38N4O2.HI/c1-6-22-21(23-11-10-18(2)3)24-17-19-8-7-9-20(16-19)27-15-13-25(4)12-14-26-5;/h7-9,16,18H,6,10-15,17H2,1-5H3,(H2,22,23,24);1H
InChIKeyKGQBZTBFSRPNPQ-UHFFFAOYSA-N
XLogP3.36
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.47
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111235210
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 111354267
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 110999420
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine
CID 109410689
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 111533452
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 109420401
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402469
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400819
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine
CID 111877799
1-ethyl-3-(2-methoxyethyl)-2-[(3-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 110939053
1-ethyl-3-(2-ethylbutyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111891732
1-ethyl-3-(2-methoxyethyl)-2-[(3-phenylmethoxyphenyl)methyl]guanidine
CID 110939054

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-(3-methylbutyl)guanidine;hydroiodide (CID 110978736) is 1-ethyl-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-(3-methylbutyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OCCN(C)CCOC)c1)NCCC(C)C.I.
What is the InChIKey of 1-ethyl-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is KGQBZTBFSRPNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O2.HI/c1-6-22-21(23-11-10-18(2)3)24-17-19-8-7-9-20(16-19)27-15-13-25(4)12-14-26-5;/h7-9,16,18H,6,10-15,17H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-(3-methylbutyl)guanidine;hydroiodide?
1-ethyl-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 506.47 g/mol, XLogP of 3.36, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 110978736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).