2-[4-(4-phenylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine

C21H31N5S — CID 111061937

IUPAC2-[4-(4-phenylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESN/C(=N\CCCCN1CCN(c2ccccc2)CC1)NCCc1cccs1
InChIInChI=1S/C21H31N5S/c22-21(24-12-10-20-9-6-18-27-20)23-11-4-5-13-25-14-16-26(17-15-25)19-7-2-1-3-8-19/h1-3,6-9,18H,4-5,10-17H2,(H3,22,23,24)
InChIKeyWRODKPVQFSVION-UHFFFAOYSA-N
MW385.58 g/mol
LogP2.80
Rot. Bonds9

About 2-[4-(4-phenylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine

2-[4-(4-phenylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111061937) has the molecular formula C21H31N5S and a molecular weight of 385.58 g/mol. Its IUPAC name is 2-[4-(4-phenylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[4-(4-phenylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine
PubChem CID111061937
Molecular FormulaC21H31N5S
Molecular Weight385.58 g/mol
Exact Mass385.23
IUPAC Name2-[4-(4-phenylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESN/C(=N\CCCCN1CCN(c2ccccc2)CC1)NCCc1cccs1
InChIInChI=1S/C21H31N5S/c22-21(24-12-10-20-9-6-18-27-20)23-11-4-5-13-25-14-16-26(17-15-25)19-7-2-1-3-8-19/h1-3,6-9,18H,4-5,10-17H2,(H3,22,23,24)
InChIKeyWRODKPVQFSVION-UHFFFAOYSA-N
XLogP2.80
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 52.80
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-[4-(4-methylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111060171
1-(2-phenylethyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111059039
2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111061885
2-[4-(4-phenylpiperazin-1-yl)butyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111061951
1-(3-methylbutyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111059029
2-(3-phenylpropyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111024901
2-pentyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111022609
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111078803
2-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111023091
2-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111752633
2-butyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111023170
1-ethyl-2-(4-morpholin-4-ylbutyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350381

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-phenylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-[4-(4-phenylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine (CID 111061937) is 2-[4-(4-phenylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-[4-(4-phenylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-[4-(4-phenylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine is N/C(=N\CCCCN1CCN(c2ccccc2)CC1)NCCc1cccs1.
What is the InChIKey of 2-[4-(4-phenylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is WRODKPVQFSVION-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5S/c22-21(24-12-10-20-9-6-18-27-20)23-11-4-5-13-25-14-16-26(17-15-25)19-7-2-1-3-8-19/h1-3,6-9,18H,4-5,10-17H2,(H3,22,23,24).
What are the key properties of 2-[4-(4-phenylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine?
2-[4-(4-phenylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 385.58 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-phenylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111061937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).