1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(4-phenylmethoxybutyl)guanidine;hydroiodide

C24H36IN3O3 — CID 111213506

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(4-phenylmethoxybutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCOCc1ccccc1)NCCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C24H35N3O3.HI/c1-4-25-24(26-15-8-9-17-30-19-21-10-6-5-7-11-21)27-16-14-20-12-13-22(28-2)23(18-20)29-3;/h5-7,10-13,18H,4,8-9,14-17,19H2,1-3H3,(H2,25,26,27);1H
InChIKeyDEHSJPAHJJWVEU-UHFFFAOYSA-N
MW541.47 g/mol
LogP4.42
Rot. Bonds13

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(4-phenylmethoxybutyl)guanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(4-phenylmethoxybutyl)guanidine;hydroiodide (PubChem CID 111213506) has the molecular formula C24H36IN3O3 and a molecular weight of 541.47 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(4-phenylmethoxybutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(4-phenylmethoxybutyl)guanidine;hydroiodide
PubChem CID111213506
Molecular FormulaC24H36IN3O3
Molecular Weight541.47 g/mol
Exact Mass541.18
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(4-phenylmethoxybutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCOCc1ccccc1)NCCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C24H35N3O3.HI/c1-4-25-24(26-15-8-9-17-30-19-21-10-6-5-7-11-21)27-16-14-20-12-13-22(28-2)23(18-20)29-3;/h5-7,10-13,18H,4,8-9,14-17,19H2,1-3H3,(H2,25,26,27);1H
InChIKeyDEHSJPAHJJWVEU-UHFFFAOYSA-N
XLogP4.42
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.47
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,4-dimethoxyphenyl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111213091
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine
CID 111213781
2-benzyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 110953561
1,3-diethyl-2-(4-phenylmethoxybutyl)guanidine
CID 110917028
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111214760
3-[2-[[N-ethyl-N'-(4-phenylmethoxybutyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670819
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134612
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111213812
2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111405972
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(2-phenylmethoxyethyl)guanidine
CID 111964913
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005630
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111214200

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(4-phenylmethoxybutyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(4-phenylmethoxybutyl)guanidine;hydroiodide (CID 111213506) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(4-phenylmethoxybutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(4-phenylmethoxybutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(4-phenylmethoxybutyl)guanidine;hydroiodide is CCN/C(=N\CCCCOCc1ccccc1)NCCc1ccc(OC)c(OC)c1.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(4-phenylmethoxybutyl)guanidine;hydroiodide?
The InChIKey is DEHSJPAHJJWVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O3.HI/c1-4-25-24(26-15-8-9-17-30-19-21-10-6-5-7-11-21)27-16-14-20-12-13-22(28-2)23(18-20)29-3;/h5-7,10-13,18H,4,8-9,14-17,19H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(4-phenylmethoxybutyl)guanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(4-phenylmethoxybutyl)guanidine;hydroiodide has a molecular weight of 541.47 g/mol, XLogP of 4.42, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(4-phenylmethoxybutyl)guanidine;hydroiodide is sourced from PubChem (CID 111213506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).