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

C23H33IN4O3 — CID 111808141

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCc2ccnc(OC3CCC(C)CC3)c2)cc1OC.I
InChIInChI=1S/C23H32N4O3.HI/c1-16-4-7-19(8-5-16)30-22-13-18(10-11-25-22)15-27-23(24)26-14-17-6-9-20(28-2)21(12-17)29-3;/h6,9-13,16,19H,4-5,7-8,14-15H2,1-3H3,(H3,24,26,27);1H
InChIKeyODKDCNGFPXMRQJ-UHFFFAOYSA-N
MW540.45 g/mol
LogP4.28
Rot. Bonds8

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

2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111808141) has the molecular formula C23H33IN4O3 and a molecular weight of 540.45 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111808141
Molecular FormulaC23H33IN4O3
Molecular Weight540.45 g/mol
Exact Mass540.16
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCc2ccnc(OC3CCC(C)CC3)c2)cc1OC.I
InChIInChI=1S/C23H32N4O3.HI/c1-16-4-7-19(8-5-16)30-22-13-18(10-11-25-22)15-27-23(24)26-14-17-6-9-20(28-2)21(12-17)29-3;/h6,9-13,16,19H,4-5,7-8,14-15H2,1-3H3,(H3,24,26,27);1H
InChIKeyODKDCNGFPXMRQJ-UHFFFAOYSA-N
XLogP4.28
TPSA90.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.45
LogP ≤ 54.28
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-(3,4-dimethoxyphenyl)-2-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111808125
2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111041440
1,3-diethyl-2-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine
CID 111179278
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-hexylguanidine
CID 111049940
2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111805911
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111049963
2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111049069
1-cyclopropyl-3-ethyl-2-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111759488
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-(2-phenylethyl)guanidine
CID 111049928
1-[(2-cyclopentyloxyphenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111049398
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377433
1-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide
CID 111039094

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide (CID 111808141) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide is COc1ccc(C/N=C(\N)NCc2ccnc(OC3CCC(C)CC3)c2)cc1OC.I.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is ODKDCNGFPXMRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3.HI/c1-16-4-7-19(8-5-16)30-22-13-18(10-11-25-22)15-27-23(24)26-14-17-6-9-20(28-2)21(12-17)29-3;/h6,9-13,16,19H,4-5,7-8,14-15H2,1-3H3,(H3,24,26,27);1H.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide?
2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 540.45 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111808141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).