1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-phenylpropyl)guanidine

C20H33N5O — CID 111199678

IUPAC1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-phenylpropyl)guanidine
SMILESCCN/C(=N\CCCc1ccccc1)NCCN1CCN(C(C)=O)CC1
InChIInChI=1S/C20H33N5O/c1-3-21-20(22-11-7-10-19-8-5-4-6-9-19)23-12-13-24-14-16-25(17-15-24)18(2)26/h4-6,8-9H,3,7,10-17H2,1-2H3,(H2,21,22,23)
InChIKeyXEELKCKVUKBOAP-UHFFFAOYSA-N
MW359.52 g/mol
LogP1.34
Rot. Bonds8

About 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-phenylpropyl)guanidine

1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-phenylpropyl)guanidine (PubChem CID 111199678) has the molecular formula C20H33N5O and a molecular weight of 359.52 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-phenylpropyl)guanidine
PubChem CID111199678
Molecular FormulaC20H33N5O
Molecular Weight359.52 g/mol
Exact Mass359.27
IUPAC Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-phenylpropyl)guanidine
SMILESCCN/C(=N\CCCc1ccccc1)NCCN1CCN(C(C)=O)CC1
InChIInChI=1S/C20H33N5O/c1-3-21-20(22-11-7-10-19-8-5-4-6-9-19)23-12-13-24-14-16-25(17-15-24)18(2)26/h4-6,8-9H,3,7,10-17H2,1-2H3,(H2,21,22,23)
InChIKeyXEELKCKVUKBOAP-UHFFFAOYSA-N
XLogP1.34
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-3-ethylguanidine;hydroiodide
CID 110952597
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172842
1-ethyl-3-(4-morpholin-4-ylbutyl)-2-(3-phenylpropyl)guanidine
CID 111199504
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2,3-diphenylpropyl)-3-ethylguanidine
CID 109389844
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-(3-phenylpropyl)guanidine
CID 110972271
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971730
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111386580
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)guanidine
CID 111199010
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111351604
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111358982
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine
CID 111943963
2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111834922

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-phenylpropyl)guanidine?
The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-phenylpropyl)guanidine (CID 111199678) is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-phenylpropyl)guanidine.
What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-phenylpropyl)guanidine?
The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-phenylpropyl)guanidine is CCN/C(=N\CCCc1ccccc1)NCCN1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-phenylpropyl)guanidine?
The InChIKey is XEELKCKVUKBOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O/c1-3-21-20(22-11-7-10-19-8-5-4-6-9-19)23-12-13-24-14-16-25(17-15-24)18(2)26/h4-6,8-9H,3,7,10-17H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-phenylpropyl)guanidine?
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-phenylpropyl)guanidine has a molecular weight of 359.52 g/mol, XLogP of 1.34, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-phenylpropyl)guanidine is sourced from PubChem (CID 111199678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).