1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine

C19H33N5O — CID 111277545

IUPAC1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
SMILESCCN1CCN(CCN/C(=N/C)NCCOc2ccc(C)cc2)CC1
InChIInChI=1S/C19H33N5O/c1-4-23-12-14-24(15-13-23)11-9-21-19(20-3)22-10-16-25-18-7-5-17(2)6-8-18/h5-8H,4,9-16H2,1-3H3,(H2,20,21,22)
InChIKeyVTMBHAWCGAAFIP-UHFFFAOYSA-N
MW347.51 g/mol
LogP1.18
Rot. Bonds8

About 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine

1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine (PubChem CID 111277545) has the molecular formula C19H33N5O and a molecular weight of 347.51 g/mol. Its IUPAC name is 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
PubChem CID111277545
Molecular FormulaC19H33N5O
Molecular Weight347.51 g/mol
Exact Mass347.27
IUPAC Name1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
SMILESCCN1CCN(CCN/C(=N/C)NCCOc2ccc(C)cc2)CC1
InChIInChI=1S/C19H33N5O/c1-4-23-12-14-24(15-13-23)11-9-21-19(20-3)22-10-16-25-18-7-5-17(2)6-8-18/h5-8H,4,9-16H2,1-3H3,(H2,20,21,22)
InChIKeyVTMBHAWCGAAFIP-UHFFFAOYSA-N
XLogP1.18
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111277341
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111026889
1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111783758
1-butyl-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111149459
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine
CID 109464252
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111415483
1-ethyl-4-[3-(4-methylphenoxy)propyl]piperazine
CID 170591311
1-(2-methoxyethyl)-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 110940234
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006459
1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 110974758
1-(3-ethoxypropyl)-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 111223381
2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004886

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
The IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine (CID 111277545) is 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine.
What is the SMILES notation for 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
The canonical SMILES for 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine is CCN1CCN(CCN/C(=N/C)NCCOc2ccc(C)cc2)CC1.
What is the InChIKey of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
The InChIKey is VTMBHAWCGAAFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O/c1-4-23-12-14-24(15-13-23)11-9-21-19(20-3)22-10-16-25-18-7-5-17(2)6-8-18/h5-8H,4,9-16H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine has a molecular weight of 347.51 g/mol, XLogP of 1.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine is sourced from PubChem (CID 111277545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).