1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

C24H36IN3O4 — CID 111298238

IUPAC1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ccc(C(C)N/C(=N/C)NCCc2ccc(OC)c(OC)c2)cc1OCC.I
InChIInChI=1S/C24H35N3O4.HI/c1-7-30-21-12-10-19(16-23(21)31-8-2)17(3)27-24(25-4)26-14-13-18-9-11-20(28-5)22(15-18)29-6;/h9-12,15-17H,7-8,13-14H2,1-6H3,(H2,25,26,27);1H
InChIKeySYLYGKHJFKXTBN-UHFFFAOYSA-N
MW557.47 g/mol
LogP4.59
Rot. Bonds11

About 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111298238) has the molecular formula C24H36IN3O4 and a molecular weight of 557.47 g/mol. Its IUPAC name is 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111298238
Molecular FormulaC24H36IN3O4
Molecular Weight557.47 g/mol
Exact Mass557.18
IUPAC Name1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ccc(C(C)N/C(=N/C)NCCc2ccc(OC)c(OC)c2)cc1OCC.I
InChIInChI=1S/C24H35N3O4.HI/c1-7-30-21-12-10-19(16-23(21)31-8-2)17(3)27-24(25-4)26-14-13-18-9-11-20(28-5)22(15-18)29-6;/h9-12,15-17H,7-8,13-14H2,1-6H3,(H2,25,26,27);1H
InChIKeySYLYGKHJFKXTBN-UHFFFAOYSA-N
XLogP4.59
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.47
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111297890
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111123730
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111298235
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111297707
3-(3,4-diethoxyphenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 99949595
tert-butyl N-[2-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111298494
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111574672
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111246260
N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111215315
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-ethoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111836223
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111214280
1-[3-(cyclopropylmethoxy)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111297786

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111298238) is 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is CCOc1ccc(C(C)N/C(=N/C)NCCc2ccc(OC)c(OC)c2)cc1OCC.I.
What is the InChIKey of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is SYLYGKHJFKXTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4.HI/c1-7-30-21-12-10-19(16-23(21)31-8-2)17(3)27-24(25-4)26-14-13-18-9-11-20(28-5)22(15-18)29-6;/h9-12,15-17H,7-8,13-14H2,1-6H3,(H2,25,26,27);1H.
What are the key properties of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 557.47 g/mol, XLogP of 4.59, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111298238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).