1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methylguanidine;hydroiodide

C22H39IN4O3 — CID 111368048

IUPAC1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCC(O)CC1)N(C)Cc1cc(OC)c(OC)cc1C.I
InChIInChI=1S/C22H38N4O3.HI/c1-6-23-22(24-10-7-11-26-12-8-19(27)9-13-26)25(3)16-18-15-21(29-5)20(28-4)14-17(18)2;/h14-15,19,27H,6-13,16H2,1-5H3,(H,23,24);1H
InChIKeyYUSXBXDOLOBULZ-UHFFFAOYSA-N
MW534.48 g/mol
LogP2.87
Rot. Bonds9

About 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methylguanidine;hydroiodide

1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methylguanidine;hydroiodide (PubChem CID 111368048) has the molecular formula C22H39IN4O3 and a molecular weight of 534.48 g/mol. Its IUPAC name is 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methylguanidine;hydroiodide
PubChem CID111368048
Molecular FormulaC22H39IN4O3
Molecular Weight534.48 g/mol
Exact Mass534.21
IUPAC Name1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCC(O)CC1)N(C)Cc1cc(OC)c(OC)cc1C.I
InChIInChI=1S/C22H38N4O3.HI/c1-6-23-22(24-10-7-11-26-12-8-19(27)9-13-26)25(3)16-18-15-21(29-5)20(28-4)14-17(18)2;/h14-15,19,27H,6-13,16H2,1-5H3,(H,23,24);1H
InChIKeyYUSXBXDOLOBULZ-UHFFFAOYSA-N
XLogP2.87
TPSA69.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.48
LogP ≤ 52.87
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

3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111286884
N-[2-[[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
CID 111368067
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-(2-ethyl-2-hydroxybutyl)-1-methylguanidine;hydroiodide
CID 111368106
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 109392699
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methylguanidine
CID 111517909
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine
CID 111368037
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111368110
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 111282651
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine
CID 111368017
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111287180
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111241306
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111272656

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methylguanidine;hydroiodide (CID 111368048) is 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methylguanidine;hydroiodide is CCN/C(=N\CCCN1CCC(O)CC1)N(C)Cc1cc(OC)c(OC)cc1C.I.
What is the InChIKey of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methylguanidine;hydroiodide?
The InChIKey is YUSXBXDOLOBULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3.HI/c1-6-23-22(24-10-7-11-26-12-8-19(27)9-13-26)25(3)16-18-15-21(29-5)20(28-4)14-17(18)2;/h14-15,19,27H,6-13,16H2,1-5H3,(H,23,24);1H.
What are the key properties of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methylguanidine;hydroiodide?
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methylguanidine;hydroiodide has a molecular weight of 534.48 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111368048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).