1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide

C24H35IN4O2 — CID 109388636

IUPAC1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCc1ccccc1CN/C(=N\C)NC1CCN(c2cc(OC)cc(OC)c2)CC1.I
InChIInChI=1S/C24H34N4O2.HI/c1-5-18-8-6-7-9-19(18)17-26-24(25-2)27-20-10-12-28(13-11-20)21-14-22(29-3)16-23(15-21)30-4;/h6-9,14-16,20H,5,10-13,17H2,1-4H3,(H2,25,26,27);1H
InChIKeyDXXYFQOOIOHNAI-UHFFFAOYSA-N
MW538.47 g/mol
LogP4.22
Rot. Bonds7

About 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide

1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 109388636) has the molecular formula C24H35IN4O2 and a molecular weight of 538.47 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID109388636
Molecular FormulaC24H35IN4O2
Molecular Weight538.47 g/mol
Exact Mass538.18
IUPAC Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCc1ccccc1CN/C(=N\C)NC1CCN(c2cc(OC)cc(OC)c2)CC1.I
InChIInChI=1S/C24H34N4O2.HI/c1-5-18-8-6-7-9-19(18)17-26-24(25-2)27-20-10-12-28(13-11-20)21-14-22(29-3)16-23(15-21)30-4;/h6-9,14-16,20H,5,10-13,17H2,1-4H3,(H2,25,26,27);1H
InChIKeyDXXYFQOOIOHNAI-UHFFFAOYSA-N
XLogP4.22
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.47
LogP ≤ 54.22
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-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 109387211
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 109388658
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111925547
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine
CID 109387524
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111924552
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-(2-methoxyethyl)-2-methylguanidine
CID 109387065
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 109387548
1-[(3-cyanophenyl)methyl]-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 109387666
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 109387253
1-cyclopentyl-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111771191
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109388667
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111925574

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide (CID 109388636) is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide is CCc1ccccc1CN/C(=N\C)NC1CCN(c2cc(OC)cc(OC)c2)CC1.I.
What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is DXXYFQOOIOHNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2.HI/c1-5-18-8-6-7-9-19(18)17-26-24(25-2)27-20-10-12-28(13-11-20)21-14-22(29-3)16-23(15-21)30-4;/h6-9,14-16,20H,5,10-13,17H2,1-4H3,(H2,25,26,27);1H.
What are the key properties of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 538.47 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109388636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).