1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

C23H34IN5O — CID 111881818

IUPAC1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCOc1ccccc1CN/C(=N\C)NCc1ccc(N2CCC(C)CC2)nc1.I
InChIInChI=1S/C23H33N5O.HI/c1-4-29-21-8-6-5-7-20(21)17-27-23(24-3)26-16-19-9-10-22(25-15-19)28-13-11-18(2)12-14-28;/h5-10,15,18H,4,11-14,16-17H2,1-3H3,(H2,24,26,27);1H
InChIKeyBXZRESVCJYSAKF-UHFFFAOYSA-N
MW523.46 g/mol
LogP4.20
Rot. Bonds7

About 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111881818) has the molecular formula C23H34IN5O and a molecular weight of 523.46 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111881818
Molecular FormulaC23H34IN5O
Molecular Weight523.46 g/mol
Exact Mass523.18
IUPAC Name1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCOc1ccccc1CN/C(=N\C)NCc1ccc(N2CCC(C)CC2)nc1.I
InChIInChI=1S/C23H33N5O.HI/c1-4-29-21-8-6-5-7-20(21)17-27-23(24-3)26-16-19-9-10-22(25-15-19)28-13-11-18(2)12-14-28;/h5-10,15,18H,4,11-14,16-17H2,1-3H3,(H2,24,26,27);1H
InChIKeyBXZRESVCJYSAKF-UHFFFAOYSA-N
XLogP4.20
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.46
LogP ≤ 54.20
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-[(2-methoxyphenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111215815
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111264800
2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004546
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111577922
1-(3-ethoxypropyl)-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111222259
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111216238
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111131703
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556068
2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377430
1-(2-ethylbutyl)-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111891683
2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394278
2-methyl-1-(3-methylbutan-2-yl)-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111000294

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111881818) is 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is CCOc1ccccc1CN/C(=N\C)NCc1ccc(N2CCC(C)CC2)nc1.I.
What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is BXZRESVCJYSAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O.HI/c1-4-29-21-8-6-5-7-20(21)17-27-23(24-3)26-16-19-9-10-22(25-15-19)28-13-11-18(2)12-14-28;/h5-10,15,18H,4,11-14,16-17H2,1-3H3,(H2,24,26,27);1H.
What are the key properties of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 523.46 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111881818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).