1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine

C25H43N5O2 — CID 109387761

IUPAC1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCC(C)C1)NC1CCN(c2cc(OC)cc(OC)c2)CC1
InChIInChI=1S/C25H43N5O2/c1-5-26-25(27-11-7-13-29-12-6-8-20(2)19-29)28-21-9-14-30(15-10-21)22-16-23(31-3)18-24(17-22)32-4/h16-18,20-21H,5-15,19H2,1-4H3,(H2,26,27,28)
InChIKeyYOFLGDWLWNTHCZ-UHFFFAOYSA-N
MW445.65 g/mol
LogP3.35
Rot. Bonds9

About 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine

1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 109387761) has the molecular formula C25H43N5O2 and a molecular weight of 445.65 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine
PubChem CID109387761
Molecular FormulaC25H43N5O2
Molecular Weight445.65 g/mol
Exact Mass445.34
IUPAC Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCC(C)C1)NC1CCN(c2cc(OC)cc(OC)c2)CC1
InChIInChI=1S/C25H43N5O2/c1-5-26-25(27-11-7-13-29-12-6-8-20(2)19-29)28-21-9-14-30(15-10-21)22-16-23(31-3)18-24(17-22)32-4/h16-18,20-21H,5-15,19H2,1-4H3,(H2,26,27,28)
InChIKeyYOFLGDWLWNTHCZ-UHFFFAOYSA-N
XLogP3.35
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.65
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-butyl-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine
CID 109387461
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 109387870
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 109387274
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(4-methylpentyl)guanidine;hydroiodide
CID 109387308
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-propylguanidine;hydroiodide
CID 109387148
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 111925131
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 109387122
2-(cyclopropylmethyl)-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 109387284
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-hydroxyethyl)guanidine
CID 111997155
2-[2-[cyclopentyl(methyl)amino]ethyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine
CID 109388720
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(5-methoxypentyl)guanidine;hydroiodide
CID 111925300
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110985851

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine (CID 109387761) is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine is CCN/C(=N\CCCN1CCCC(C)C1)NC1CCN(c2cc(OC)cc(OC)c2)CC1.
What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is YOFLGDWLWNTHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5O2/c1-5-26-25(27-11-7-13-29-12-6-8-20(2)19-29)28-21-9-14-30(15-10-21)22-16-23(31-3)18-24(17-22)32-4/h16-18,20-21H,5-15,19H2,1-4H3,(H2,26,27,28).
What are the key properties of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine?
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 445.65 g/mol, XLogP of 3.35, 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-[3-(3-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 109387761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).