1-[(2-ethoxyphenyl)methyl]-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide

C22H33IN4O — CID 111881334

IUPAC1-[(2-ethoxyphenyl)methyl]-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ccccc1CN/C(=N\C)NCc1cccc(CN(C)CC)c1.I
InChIInChI=1S/C22H32N4O.HI/c1-5-26(4)17-19-11-9-10-18(14-19)15-24-22(23-3)25-16-20-12-7-8-13-21(20)27-6-2;/h7-14H,5-6,15-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyNQGMSCIMKQGIQW-UHFFFAOYSA-N
MW496.44 g/mol
LogP4.02
Rot. Bonds9

About 1-[(2-ethoxyphenyl)methyl]-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide

1-[(2-ethoxyphenyl)methyl]-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111881334) has the molecular formula C22H33IN4O and a molecular weight of 496.44 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)methyl]-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111881334
Molecular FormulaC22H33IN4O
Molecular Weight496.44 g/mol
Exact Mass496.17
IUPAC Name1-[(2-ethoxyphenyl)methyl]-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ccccc1CN/C(=N\C)NCc1cccc(CN(C)CC)c1.I
InChIInChI=1S/C22H32N4O.HI/c1-5-26(4)17-19-11-9-10-18(14-19)15-24-22(23-3)25-16-20-12-7-8-13-21(20)27-6-2;/h7-14H,5-6,15-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyNQGMSCIMKQGIQW-UHFFFAOYSA-N
XLogP4.02
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111264406
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111881110
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243381
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967692
1-(3-butoxypropyl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111238656
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 111881593
N-[3-[[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111880640
1-[(2-ethoxyphenyl)methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111881114
1-[[3-(diethylaminomethyl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111340574
1-tert-butyl-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine
CID 110964317
1-[(2-ethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111880346
1-[2-(diethylamino)propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111880618

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)methyl]-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2-ethoxyphenyl)methyl]-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111881334) is 1-[(2-ethoxyphenyl)methyl]-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide is CCOc1ccccc1CN/C(=N\C)NCc1cccc(CN(C)CC)c1.I.
What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is NQGMSCIMKQGIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O.HI/c1-5-26(4)17-19-11-9-10-18(14-19)15-24-22(23-3)25-16-20-12-7-8-13-21(20)27-6-2;/h7-14H,5-6,15-17H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-[(2-ethoxyphenyl)methyl]-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide?
1-[(2-ethoxyphenyl)methyl]-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 496.44 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)methyl]-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111881334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).