2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide

C19H25IN4O3 — CID 111807569

IUPAC2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2ccnc(OCC3CC3)c2)cc1OC.I
InChIInChI=1S/C19H24N4O3.HI/c1-24-16-6-5-15(10-17(16)25-2)23-19(20)22-11-14-7-8-21-18(9-14)26-12-13-3-4-13;/h5-10,13H,3-4,11-12H2,1-2H3,(H3,20,22,23);1H
InChIKeyJFNCHTIOAYJMSD-UHFFFAOYSA-N
MW484.34 g/mol
LogP3.43
Rot. Bonds8

About 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide

2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide (PubChem CID 111807569) has the molecular formula C19H25IN4O3 and a molecular weight of 484.34 g/mol. Its IUPAC name is 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
PubChem CID111807569
Molecular FormulaC19H25IN4O3
Molecular Weight484.34 g/mol
Exact Mass484.10
IUPAC Name2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2ccnc(OCC3CC3)c2)cc1OC.I
InChIInChI=1S/C19H24N4O3.HI/c1-24-16-6-5-15(10-17(16)25-2)23-19(20)22-11-14-7-8-21-18(9-14)26-12-13-3-4-13;/h5-10,13H,3-4,11-12H2,1-2H3,(H3,20,22,23);1H
InChIKeyJFNCHTIOAYJMSD-UHFFFAOYSA-N
XLogP3.43
TPSA90.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.34
LogP ≤ 53.43
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

2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(4-methylphenyl)guanidine
CID 111807580
1-(3,4-dimethoxyphenyl)-2-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111808125
2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111807576
1-(3,4-dimethoxyphenyl)-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111051153
1-(3,4-dimethoxyphenyl)-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine
CID 111051154
1-(3,4-dimethylphenyl)-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
CID 111041577
2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111807589
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111049963
1-(3,4-dimethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine
CID 111023354
2-(cyclooctylmethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111075392
2-[(4-tert-butylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111045467
1-(3,4-dimethylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111050182

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide (CID 111807569) is 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/Cc2ccnc(OCC3CC3)c2)cc1OC.I.
What is the InChIKey of 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The InChIKey is JFNCHTIOAYJMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3.HI/c1-24-16-6-5-15(10-17(16)25-2)23-19(20)22-11-14-7-8-21-18(9-14)26-12-13-3-4-13;/h5-10,13H,3-4,11-12H2,1-2H3,(H3,20,22,23);1H.
What are the key properties of 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 484.34 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111807569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).