1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide

C24H36IN3O4 — CID 109460445

IUPAC1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
SMILESCCOCCOCc1cccc(CN/C(=N\C)Nc2cccc(OCCCOC)c2)c1.I
InChIInChI=1S/C24H35N3O4.HI/c1-4-29-14-15-30-19-21-9-5-8-20(16-21)18-26-24(25-2)27-22-10-6-11-23(17-22)31-13-7-12-28-3;/h5-6,8-11,16-17H,4,7,12-15,18-19H2,1-3H3,(H2,25,26,27);1H
InChIKeyHQRCUAWSCKSFRX-UHFFFAOYSA-N
MW557.47 g/mol
LogP4.46
Rot. Bonds14

About 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide

1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide (PubChem CID 109460445) has the molecular formula C24H36IN3O4 and a molecular weight of 557.47 g/mol. Its IUPAC name is 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
PubChem CID109460445
Molecular FormulaC24H36IN3O4
Molecular Weight557.47 g/mol
Exact Mass557.18
IUPAC Name1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
SMILESCCOCCOCc1cccc(CN/C(=N\C)Nc2cccc(OCCCOC)c2)c1.I
InChIInChI=1S/C24H35N3O4.HI/c1-4-29-14-15-30-19-21-9-5-8-20(16-21)18-26-24(25-2)27-22-10-6-11-23(17-22)31-13-7-12-28-3;/h5-6,8-11,16-17H,4,7,12-15,18-19H2,1-3H3,(H2,25,26,27);1H
InChIKeyHQRCUAWSCKSFRX-UHFFFAOYSA-N
XLogP4.46
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.47
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460858
N-[3-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 109460765
1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461199
1-[(3-chlorophenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460424
1-[(2-ethoxy-4-pyridinyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109462449
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461213
2-[3-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 109462173
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 109460103
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 109461088
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406632
1-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109461702
1-[3-(3-methoxypropoxy)phenyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine
CID 109459978

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide (CID 109460445) is 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide is CCOCCOCc1cccc(CN/C(=N\C)Nc2cccc(OCCCOC)c2)c1.I.
What is the InChIKey of 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?
The InChIKey is HQRCUAWSCKSFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4.HI/c1-4-29-14-15-30-19-21-9-5-8-20(16-21)18-26-24(25-2)27-22-10-6-11-23(17-22)31-13-7-12-28-3;/h5-6,8-11,16-17H,4,7,12-15,18-19H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide has a molecular weight of 557.47 g/mol, XLogP of 4.46, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109460445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).