2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-phenylguanidine

C17H29N5 — CID 110927374

IUPAC2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-phenylguanidine
SMILESCCN1CCN(CC(C)C/N=C(\N)Nc2ccccc2)CC1
InChIInChI=1S/C17H29N5/c1-3-21-9-11-22(12-10-21)14-15(2)13-19-17(18)20-16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3,(H3,18,19,20)
InChIKeyRJJAKMOFJFRQTH-UHFFFAOYSA-N
MW303.45 g/mol
LogP1.69
Rot. Bonds6

About 2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-phenylguanidine

2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-phenylguanidine (PubChem CID 110927374) has the molecular formula C17H29N5 and a molecular weight of 303.45 g/mol. Its IUPAC name is 2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-phenylguanidine.

Molecular Properties

Compound Name2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-phenylguanidine
PubChem CID110927374
Molecular FormulaC17H29N5
Molecular Weight303.45 g/mol
Exact Mass303.24
IUPAC Name2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-phenylguanidine
SMILESCCN1CCN(CC(C)C/N=C(\N)Nc2ccccc2)CC1
InChIInChI=1S/C17H29N5/c1-3-21-9-11-22(12-10-21)14-15(2)13-19-17(18)20-16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3,(H3,18,19,20)
InChIKeyRJJAKMOFJFRQTH-UHFFFAOYSA-N
XLogP1.69
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 51.69
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

2-(2-methyl-3-morpholin-4-ylpropyl)-1-phenylguanidine
CID 111439306
2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111070469
2-[2-(4-ethylpiperazin-1-yl)propyl]-1-phenylguanidine;hydroiodide
CID 110927127
1-(3,4-dimethoxyphenyl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 111070455
1-(4-ethylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111070246
2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine
CID 111599202
1-(4-butan-2-ylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111070216
1-(4-butan-2-ylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111070215
1-(4-methoxyphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111074647
1-(3,5-dimethylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111070226
2-(4-hydroxy-2-methylpentyl)-1-phenylguanidine;hydroiodide
CID 111456432
1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine
CID 111599208

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-phenylguanidine?
The IUPAC name of 2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-phenylguanidine (CID 110927374) is 2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-phenylguanidine.
What is the SMILES notation for 2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-phenylguanidine?
The canonical SMILES for 2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-phenylguanidine is CCN1CCN(CC(C)C/N=C(\N)Nc2ccccc2)CC1.
What is the InChIKey of 2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-phenylguanidine?
The InChIKey is RJJAKMOFJFRQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5/c1-3-21-9-11-22(12-10-21)14-15(2)13-19-17(18)20-16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3,(H3,18,19,20).
What are the key properties of 2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-phenylguanidine?
2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-phenylguanidine has a molecular weight of 303.45 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-phenylguanidine is sourced from PubChem (CID 110927374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).