1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide

C18H34IN5O — CID 111718329

IUPAC1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
SMILESCCOC(CCN/C(=N\C)NCc1cccnc1N(C)C)C(C)C.I
InChIInChI=1S/C18H33N5O.HI/c1-7-24-16(14(2)3)10-12-21-18(19-4)22-13-15-9-8-11-20-17(15)23(5)6;/h8-9,11,14,16H,7,10,12-13H2,1-6H3,(H2,19,21,22);1H
InChIKeyOOLIHERILDHSSM-UHFFFAOYSA-N
MW463.41 g/mol
LogP2.88
Rot. Bonds9

About 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide

1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide (PubChem CID 111718329) has the molecular formula C18H34IN5O and a molecular weight of 463.41 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
PubChem CID111718329
Molecular FormulaC18H34IN5O
Molecular Weight463.41 g/mol
Exact Mass463.18
IUPAC Name1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
SMILESCCOC(CCN/C(=N\C)NCc1cccnc1N(C)C)C(C)C.I
InChIInChI=1S/C18H33N5O.HI/c1-7-24-16(14(2)3)10-12-21-18(19-4)22-13-15-9-8-11-20-17(15)23(5)6;/h8-9,11,14,16H,7,10,12-13H2,1-6H3,(H2,19,21,22);1H
InChIKeyOOLIHERILDHSSM-UHFFFAOYSA-N
XLogP2.88
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-ethoxy-4-methylpentyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111718709
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111718715
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111716852
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111718716
1-tert-butyl-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110964708
(2R)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-ethoxypropanamide
CID 94775944
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111718337
1-[(4-chlorophenyl)methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111717527
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide
CID 111390300
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111297682
2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111717225
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methyl-3-prop-2-enylguanidine
CID 110980213

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide (CID 111718329) is 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide is CCOC(CCN/C(=N\C)NCc1cccnc1N(C)C)C(C)C.I.
What is the InChIKey of 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide?
The InChIKey is OOLIHERILDHSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O.HI/c1-7-24-16(14(2)3)10-12-21-18(19-4)22-13-15-9-8-11-20-17(15)23(5)6;/h8-9,11,14,16H,7,10,12-13H2,1-6H3,(H2,19,21,22);1H.
What are the key properties of 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide?
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide has a molecular weight of 463.41 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111718329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).