1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine

C21H36N4O — CID 111781405

IUPAC1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCC1CCN(CC)CC1)NCCc1ccc(OC)cc1
InChIInChI=1S/C21H36N4O/c1-4-22-21(23-14-10-18-6-8-20(26-3)9-7-18)24-15-11-19-12-16-25(5-2)17-13-19/h6-9,19H,4-5,10-17H2,1-3H3,(H2,22,23,24)
InChIKeyGRKYGJHJWKDUCN-UHFFFAOYSA-N
MW360.55 g/mol
LogP2.91
Rot. Bonds9

About 1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine

1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine (PubChem CID 111781405) has the molecular formula C21H36N4O and a molecular weight of 360.55 g/mol. Its IUPAC name is 1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
PubChem CID111781405
Molecular FormulaC21H36N4O
Molecular Weight360.55 g/mol
Exact Mass360.29
IUPAC Name1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCC1CCN(CC)CC1)NCCc1ccc(OC)cc1
InChIInChI=1S/C21H36N4O/c1-4-22-21(23-14-10-18-6-8-20(26-3)9-7-18)24-15-11-19-12-16-25(5-2)17-13-19/h6-9,19H,4-5,10-17H2,1-3H3,(H2,22,23,24)
InChIKeyGRKYGJHJWKDUCN-UHFFFAOYSA-N
XLogP2.91
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-3-[2-(4-methoxyphenyl)ethyl]-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968431
1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111787423
1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine
CID 111782802
1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111781787
1-[4-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]butyl]piperidine-4-carboxamide
CID 111170515
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111170502
1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169571
2-(2-cyclopropylethyl)-1-ethyl-3-(2-phenylethyl)guanidine
CID 111604893
1-ethyl-N-[2-(4-methoxyphenyl)ethyl]piperidin-4-amine
CID 3824332
2-(3-ethoxypropyl)-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111170975
2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111171018
1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111783136

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine (CID 111781405) is 1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine is CCN/C(=N\CCC1CCN(CC)CC1)NCCc1ccc(OC)cc1.
What is the InChIKey of 1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine?
The InChIKey is GRKYGJHJWKDUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O/c1-4-22-21(23-14-10-18-6-8-20(26-3)9-7-18)24-15-11-19-12-16-25(5-2)17-13-19/h6-9,19H,4-5,10-17H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine?
1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine has a molecular weight of 360.55 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111781405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).