1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

C22H34IN5O2 — CID 111297682

IUPAC1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ccc(C(C)N/C(=N/C)NCc2cccnc2N(C)C)cc1OCC.I
InChIInChI=1S/C22H33N5O2.HI/c1-7-28-19-12-11-17(14-20(19)29-8-2)16(3)26-22(23-4)25-15-18-10-9-13-24-21(18)27(5)6;/h9-14,16H,7-8,15H2,1-6H3,(H2,23,25,26);1H
InChIKeyQOSMUUBXDWZUQX-UHFFFAOYSA-N
MW527.45 g/mol
LogP3.99
Rot. Bonds9

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

1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111297682) has the molecular formula C22H34IN5O2 and a molecular weight of 527.45 g/mol. Its IUPAC name is 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111297682
Molecular FormulaC22H34IN5O2
Molecular Weight527.45 g/mol
Exact Mass527.18
IUPAC Name1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ccc(C(C)N/C(=N/C)NCc2cccnc2N(C)C)cc1OCC.I
InChIInChI=1S/C22H33N5O2.HI/c1-7-28-19-12-11-17(14-20(19)29-8-2)16(3)26-22(23-4)25-15-18-10-9-13-24-21(18)27(5)6;/h9-14,16H,7-8,15H2,1-6H3,(H2,23,25,26);1H
InChIKeyQOSMUUBXDWZUQX-UHFFFAOYSA-N
XLogP3.99
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.45
LogP ≤ 53.99
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]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111297983
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111298190
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111297890
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111298070
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111297603
1-tert-butyl-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110964708
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111297747
1-[(3-cyanophenyl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111297512
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111297987
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111298235
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111718329
3-[[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111298202

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (CID 111297682) is 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is CCOc1ccc(C(C)N/C(=N/C)NCc2cccnc2N(C)C)cc1OCC.I.
What is the InChIKey of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is QOSMUUBXDWZUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2.HI/c1-7-28-19-12-11-17(14-20(19)29-8-2)16(3)26-22(23-4)25-15-18-10-9-13-24-21(18)27(5)6;/h9-14,16H,7-8,15H2,1-6H3,(H2,23,25,26);1H.
What are the key properties of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 527.45 g/mol, XLogP of 3.99, 9 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-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111297682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).