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

C22H31IN4O3 — CID 111808125

IUPAC1-(3,4-dimethoxyphenyl)-2-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2ccnc(OC3CCC(C)CC3)c2)cc1OC.I
InChIInChI=1S/C22H30N4O3.HI/c1-15-4-7-18(8-5-15)29-21-12-16(10-11-24-21)14-25-22(23)26-17-6-9-19(27-2)20(13-17)28-3;/h6,9-13,15,18H,4-5,7-8,14H2,1-3H3,(H3,23,25,26);1H
InChIKeyOIXCNIOQHPCKDB-UHFFFAOYSA-N
MW526.42 g/mol
LogP4.60
Rot. Bonds7

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

1-(3,4-dimethoxyphenyl)-2-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111808125) has the molecular formula C22H31IN4O3 and a molecular weight of 526.42 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111808125
Molecular FormulaC22H31IN4O3
Molecular Weight526.42 g/mol
Exact Mass526.14
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2ccnc(OC3CCC(C)CC3)c2)cc1OC.I
InChIInChI=1S/C22H30N4O3.HI/c1-15-4-7-18(8-5-15)29-21-12-16(10-11-24-21)14-25-22(23)26-17-6-9-19(27-2)20(13-17)28-3;/h6,9-13,15,18H,4-5,7-8,14H2,1-3H3,(H3,23,25,26);1H
InChIKeyOIXCNIOQHPCKDB-UHFFFAOYSA-N
XLogP4.60
TPSA90.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 54.60
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-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111808141
2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111807569
1-(3,4-dimethoxyphenyl)-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111051153
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111049963
1-(3,4-dimethoxyphenyl)-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine
CID 111051154
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-phenylguanidine
CID 110925462
1-(3,4-dimethylphenyl)-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
CID 111041577
2-[(3-cyclohexyloxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111811931
1,3-diethyl-2-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine
CID 111179278
1-tert-butyl-2-[(2-cyclopentyloxy-4-pyridinyl)methyl]guanidine
CID 111049934
1-(3,4-dimethoxyphenyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111047020
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-hexylguanidine
CID 111049940

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide (CID 111808125) is 1-(3,4-dimethoxyphenyl)-2-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/Cc2ccnc(OC3CCC(C)CC3)c2)cc1OC.I.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is OIXCNIOQHPCKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3.HI/c1-15-4-7-18(8-5-15)29-21-12-16(10-11-24-21)14-25-22(23)26-17-6-9-19(27-2)20(13-17)28-3;/h6,9-13,15,18H,4-5,7-8,14H2,1-3H3,(H3,23,25,26);1H.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide?
1-(3,4-dimethoxyphenyl)-2-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111808125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).