1-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine

C23H34N4OS — CID 111796465

IUPAC1-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CC1CCCN(C)C1c1ccc(OC)cc1)NCCc1cccs1
InChIInChI=1S/C23H34N4OS/c1-4-24-23(25-14-13-21-8-6-16-29-21)26-17-19-7-5-15-27(2)22(19)18-9-11-20(28-3)12-10-18/h6,8-12,16,19,22H,4-5,7,13-15,17H2,1-3H3,(H2,24,25,26)
InChIKeyVABYAANSSYKVSY-UHFFFAOYSA-N
MW414.62 g/mol
LogP3.94
Rot. Bonds8

About 1-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine

1-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111796465) has the molecular formula C23H34N4OS and a molecular weight of 414.62 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111796465
Molecular FormulaC23H34N4OS
Molecular Weight414.62 g/mol
Exact Mass414.25
IUPAC Name1-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CC1CCCN(C)C1c1ccc(OC)cc1)NCCc1cccs1
InChIInChI=1S/C23H34N4OS/c1-4-24-23(25-14-13-21-8-6-16-29-21)26-17-19-7-5-15-27(2)22(19)18-9-11-20(28-3)12-10-18/h6,8-12,16,19,22H,4-5,7,13-15,17H2,1-3H3,(H2,24,25,26)
InChIKeyVABYAANSSYKVSY-UHFFFAOYSA-N
XLogP3.94
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 53.94
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'}

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Related Compounds

1-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111796464
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine
CID 111797540
1-cyclopropyl-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide
CID 111790864
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide
CID 111797539
1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349898
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine
CID 109420304
1,3-diethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111464905
1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111666639
1-butyl-3-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666645
N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111666058
1-ethyl-3-(2-ethylsulfonylethyl)-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111667023
N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111665958

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine (CID 111796465) is 1-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine is CCN/C(=N\CC1CCCN(C)C1c1ccc(OC)cc1)NCCc1cccs1.
What is the InChIKey of 1-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is VABYAANSSYKVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4OS/c1-4-24-23(25-14-13-21-8-6-16-29-21)26-17-19-7-5-15-27(2)22(19)18-9-11-20(28-3)12-10-18/h6,8-12,16,19,22H,4-5,7,13-15,17H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine?
1-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 414.62 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111796465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).