2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine

C20H34BrN3O3 — CID 111715590

IUPAC2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
SMILESCCN/C(=N\Cc1cc(Br)c(OC)c(OC)c1)NCC(CCO)CC(C)C
InChIInChI=1S/C20H34BrN3O3/c1-6-22-20(23-12-15(7-8-25)9-14(2)3)24-13-16-10-17(21)19(27-5)18(11-16)26-4/h10-11,14-15,25H,6-9,12-13H2,1-5H3,(H2,22,23,24)
InChIKeySUIIRQHICQYZCB-UHFFFAOYSA-N
MW444.41 g/mol
LogP3.57
Rot. Bonds11

About 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine

2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine (PubChem CID 111715590) has the molecular formula C20H34BrN3O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine.

Molecular Properties

Compound Name2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
PubChem CID111715590
Molecular FormulaC20H34BrN3O3
Molecular Weight444.41 g/mol
Exact Mass443.18
IUPAC Name2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
SMILESCCN/C(=N\Cc1cc(Br)c(OC)c(OC)c1)NCC(CCO)CC(C)C
InChIInChI=1S/C20H34BrN3O3/c1-6-22-20(23-12-15(7-8-25)9-14(2)3)24-13-16-10-17(21)19(27-5)18(11-16)26-4/h10-11,14-15,25H,6-9,12-13H2,1-5H3,(H2,22,23,24)
InChIKeySUIIRQHICQYZCB-UHFFFAOYSA-N
XLogP3.57
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111715484
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111715620
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111849859
1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377243
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110966081
1-ethyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377131
1-ethyl-3-[2-(4-methoxyphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111788699
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714656
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111714749
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111715494
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclopentyl-3-ethylguanidine
CID 110991495
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111714459

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
The IUPAC name of 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine (CID 111715590) is 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine.
What is the SMILES notation for 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
The canonical SMILES for 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine is CCN/C(=N\Cc1cc(Br)c(OC)c(OC)c1)NCC(CCO)CC(C)C.
What is the InChIKey of 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
The InChIKey is SUIIRQHICQYZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34BrN3O3/c1-6-22-20(23-12-15(7-8-25)9-14(2)3)24-13-16-10-17(21)19(27-5)18(11-16)26-4/h10-11,14-15,25H,6-9,12-13H2,1-5H3,(H2,22,23,24).
What are the key properties of 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine has a molecular weight of 444.41 g/mol, XLogP of 3.57, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine is sourced from PubChem (CID 111715590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).