1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine

C23H38N4O2 — CID 111769267

IUPAC1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
SMILESCCN/C(=N\Cc1cccc(COC2CCOCC2)c1)NCCN1CCCCC1
InChIInChI=1S/C23H38N4O2/c1-2-24-23(25-11-14-27-12-4-3-5-13-27)26-18-20-7-6-8-21(17-20)19-29-22-9-15-28-16-10-22/h6-8,17,22H,2-5,9-16,18-19H2,1H3,(H2,24,25,26)
InChIKeyCXIDMOKZHAQAEZ-UHFFFAOYSA-N
MW402.58 g/mol
LogP2.92
Rot. Bonds9

About 1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine

1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine (PubChem CID 111769267) has the molecular formula C23H38N4O2 and a molecular weight of 402.58 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
PubChem CID111769267
Molecular FormulaC23H38N4O2
Molecular Weight402.58 g/mol
Exact Mass402.30
IUPAC Name1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
SMILESCCN/C(=N\Cc1cccc(COC2CCOCC2)c1)NCCN1CCCCC1
InChIInChI=1S/C23H38N4O2/c1-2-24-23(25-11-14-27-12-4-3-5-13-27)26-18-20-7-6-8-21(17-20)19-29-22-9-15-28-16-10-22/h6-8,17,22H,2-5,9-16,18-19H2,1H3,(H2,24,25,26)
InChIKeyCXIDMOKZHAQAEZ-UHFFFAOYSA-N
XLogP2.92
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 52.92
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-3-(3-morpholin-4-ylpropyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111759033
1-butyl-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111761415
1-ethyl-3-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111761491
1-ethyl-3-(2-methoxyethyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111758599
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416289
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111764193
1-(3-butoxypropyl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111763994
1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111767363
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111768835
1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111766527
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111187917
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111188097

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine (CID 111769267) is 1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine is CCN/C(=N\Cc1cccc(COC2CCOCC2)c1)NCCN1CCCCC1.
What is the InChIKey of 1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine?
The InChIKey is CXIDMOKZHAQAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O2/c1-2-24-23(25-11-14-27-12-4-3-5-13-27)26-18-20-7-6-8-21(17-20)19-29-22-9-15-28-16-10-22/h6-8,17,22H,2-5,9-16,18-19H2,1H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine?
1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine has a molecular weight of 402.58 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine is sourced from PubChem (CID 111769267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).