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

C25H31N5S — CID 111061885

IUPAC2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESN/C(=N\Cc1ccccc1CN1CCN(c2ccccc2)CC1)NCCc1cccs1
InChIInChI=1S/C25H31N5S/c26-25(27-13-12-24-11-6-18-31-24)28-19-21-7-4-5-8-22(21)20-29-14-16-30(17-15-29)23-9-2-1-3-10-23/h1-11,18H,12-17,19-20H2,(H3,26,27,28)
InChIKeyFALZIZANWAQOGA-UHFFFAOYSA-N
MW433.63 g/mol
LogP3.72
Rot. Bonds8

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

2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111061885) has the molecular formula C25H31N5S and a molecular weight of 433.63 g/mol. Its IUPAC name is 2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
PubChem CID111061885
Molecular FormulaC25H31N5S
Molecular Weight433.63 g/mol
Exact Mass433.23
IUPAC Name2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESN/C(=N\Cc1ccccc1CN1CCN(c2ccccc2)CC1)NCCc1cccs1
InChIInChI=1S/C25H31N5S/c26-25(27-13-12-24-11-6-18-31-24)28-19-21-7-4-5-8-22(21)20-29-14-16-30(17-15-29)23-9-2-1-3-10-23/h1-11,18H,12-17,19-20H2,(H3,26,27,28)
InChIKeyFALZIZANWAQOGA-UHFFFAOYSA-N
XLogP3.72
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.63
LogP ≤ 53.72
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

2-[4-(4-phenylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111061937
2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111033221
1-(2-methoxyphenyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111061867
2-[(2-imidazol-1-ylphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111074399
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350737
1-(2-thiophen-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111084350
2-[4-(4-methylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111060171
2-(3-phenylpropyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111024901
1-[2-(4-methoxyphenyl)ethyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 47086555
2-[(2-methyltetrazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 120603223
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-phenyl-N-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide
CID 111493376
2-(4-methyl-2-morpholin-4-ylpentyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111041502

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine (CID 111061885) is 2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine is N/C(=N\Cc1ccccc1CN1CCN(c2ccccc2)CC1)NCCc1cccs1.
What is the InChIKey of 2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is FALZIZANWAQOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5S/c26-25(27-13-12-24-11-6-18-31-24)28-19-21-7-4-5-8-22(21)20-29-14-16-30(17-15-29)23-9-2-1-3-10-23/h1-11,18H,12-17,19-20H2,(H3,26,27,28).
What are the key properties of 2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine?
2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 433.63 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111061885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).