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

C23H33N5O2 — CID 109387281

IUPAC1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(2-pyridin-3-ylethyl)guanidine
SMILESCCN/C(=N\CCc1cccnc1)NC1CCN(c2cc(OC)cc(OC)c2)CC1
InChIInChI=1S/C23H33N5O2/c1-4-25-23(26-11-7-18-6-5-10-24-17-18)27-19-8-12-28(13-9-19)20-14-21(29-2)16-22(15-20)30-3/h5-6,10,14-17,19H,4,7-9,11-13H2,1-3H3,(H2,25,26,27)
InChIKeyXFKRAOZFDPZZDX-UHFFFAOYSA-N
MW411.55 g/mol
LogP2.87
Rot. Bonds8

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

1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(2-pyridin-3-ylethyl)guanidine (PubChem CID 109387281) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(2-pyridin-3-ylethyl)guanidine.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(2-pyridin-3-ylethyl)guanidine
PubChem CID109387281
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(2-pyridin-3-ylethyl)guanidine
SMILESCCN/C(=N\CCc1cccnc1)NC1CCN(c2cc(OC)cc(OC)c2)CC1
InChIInChI=1S/C23H33N5O2/c1-4-25-23(26-11-7-18-6-5-10-24-17-18)27-19-8-12-28(13-9-19)20-14-21(29-2)16-22(15-20)30-3/h5-6,10,14-17,19H,4,7-9,11-13H2,1-3H3,(H2,25,26,27)
InChIKeyXFKRAOZFDPZZDX-UHFFFAOYSA-N
XLogP2.87
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.87
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'}

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Related Compounds

1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-propylguanidine;hydroiodide
CID 109387148
2-butyl-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine
CID 109387461
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 109387122
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(4-methylpentyl)guanidine;hydroiodide
CID 109387308
2-(cyclopropylmethyl)-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 109387284
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
CID 109387438
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111925176
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[2-(3-fluorophenoxy)ethyl]guanidine
CID 109387425
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109387910
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-(quinolin-8-ylmethyl)guanidine
CID 109387115
2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine
CID 109387597

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(2-pyridin-3-ylethyl)guanidine?
The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(2-pyridin-3-ylethyl)guanidine (CID 109387281) is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(2-pyridin-3-ylethyl)guanidine.
What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(2-pyridin-3-ylethyl)guanidine?
The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(2-pyridin-3-ylethyl)guanidine is CCN/C(=N\CCc1cccnc1)NC1CCN(c2cc(OC)cc(OC)c2)CC1.
What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(2-pyridin-3-ylethyl)guanidine?
The InChIKey is XFKRAOZFDPZZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-4-25-23(26-11-7-18-6-5-10-24-17-18)27-19-8-12-28(13-9-19)20-14-21(29-2)16-22(15-20)30-3/h5-6,10,14-17,19H,4,7-9,11-13H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(2-pyridin-3-ylethyl)guanidine?
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(2-pyridin-3-ylethyl)guanidine has a molecular weight of 411.55 g/mol, XLogP of 2.87, 8 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-(2-pyridin-3-ylethyl)guanidine is sourced from PubChem (CID 109387281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).