1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide

C25H37IN4O3 — CID 109387910

IUPAC1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(COC)cc1)NC1CCN(c2cc(OC)cc(OC)c2)CC1.I
InChIInChI=1S/C25H36N4O3.HI/c1-5-26-25(27-17-19-6-8-20(9-7-19)18-30-2)28-21-10-12-29(13-11-21)22-14-23(31-3)16-24(15-22)32-4;/h6-9,14-16,21H,5,10-13,17-18H2,1-4H3,(H2,26,27,28);1H
InChIKeyDNOYKTVNBYRYEK-UHFFFAOYSA-N
MW568.50 g/mol
LogP4.19
Rot. Bonds9

About 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109387910) has the molecular formula C25H37IN4O3 and a molecular weight of 568.50 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID109387910
Molecular FormulaC25H37IN4O3
Molecular Weight568.50 g/mol
Exact Mass568.19
IUPAC Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(COC)cc1)NC1CCN(c2cc(OC)cc(OC)c2)CC1.I
InChIInChI=1S/C25H36N4O3.HI/c1-5-26-25(27-17-19-6-8-20(9-7-19)18-30-2)28-21-10-12-29(13-11-21)22-14-23(31-3)16-24(15-22)32-4;/h6-9,14-16,21H,5,10-13,17-18H2,1-4H3,(H2,26,27,28);1H
InChIKeyDNOYKTVNBYRYEK-UHFFFAOYSA-N
XLogP4.19
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.50
LogP ≤ 54.19
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-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111985468
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 109387902
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 109387120
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 109387765
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 109388112
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-propylguanidine;hydroiodide
CID 109387148
2-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 109387590
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 109388113
2-(cyclopropylmethyl)-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 109387284
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316742
2-butyl-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine
CID 109387461
2-[(4-cyanophenyl)methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine
CID 111925589

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 109387910) is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(COC)cc1)NC1CCN(c2cc(OC)cc(OC)c2)CC1.I.
What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is DNOYKTVNBYRYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3.HI/c1-5-26-25(27-17-19-6-8-20(9-7-19)18-30-2)28-21-10-12-29(13-11-21)22-14-23(31-3)16-24(15-22)32-4;/h6-9,14-16,21H,5,10-13,17-18H2,1-4H3,(H2,26,27,28);1H.
What are the key properties of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 568.50 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109387910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).