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

C16H29N5S — CID 111060171

IUPAC2-[4-(4-methylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESCN1CCN(CCCC/N=C(\N)NCCc2cccs2)CC1
InChIInChI=1S/C16H29N5S/c1-20-10-12-21(13-11-20)9-3-2-7-18-16(17)19-8-6-15-5-4-14-22-15/h4-5,14H,2-3,6-13H2,1H3,(H3,17,18,19)
InChIKeyJBCRVSBXJVYCRV-UHFFFAOYSA-N
MW323.51 g/mol
LogP1.22
Rot. Bonds8

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

2-[4-(4-methylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111060171) has the molecular formula C16H29N5S and a molecular weight of 323.51 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[4-(4-methylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine
PubChem CID111060171
Molecular FormulaC16H29N5S
Molecular Weight323.51 g/mol
Exact Mass323.21
IUPAC Name2-[4-(4-methylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESCN1CCN(CCCC/N=C(\N)NCCc2cccs2)CC1
InChIInChI=1S/C16H29N5S/c1-20-10-12-21(13-11-20)9-3-2-7-18-16(17)19-8-6-15-5-4-14-22-15/h4-5,14H,2-3,6-13H2,1H3,(H3,17,18,19)
InChIKeyJBCRVSBXJVYCRV-UHFFFAOYSA-N
XLogP1.22
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.51
LogP ≤ 51.22
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-phenylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111061937
2-pentyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111022609
2-butyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111023170
2-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111752633
2-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111023091
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111078803
2-[7-(dimethylamino)heptyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111084900
1-[4-[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]butyl]piperidine-4-carboxamide
CID 111349298
2-[4-(diethylamino)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111059984
1-[2-(4-methoxyphenyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110927209
1-ethyl-2-(4-morpholin-4-ylbutyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350381
N-[3-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]propyl]cyclobutanecarboxamide
CID 111752382

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-[4-(4-methylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine (CID 111060171) is 2-[4-(4-methylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-[4-(4-methylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-[4-(4-methylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine is CN1CCN(CCCC/N=C(\N)NCCc2cccs2)CC1.
What is the InChIKey of 2-[4-(4-methylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is JBCRVSBXJVYCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5S/c1-20-10-12-21(13-11-20)9-3-2-7-18-16(17)19-8-6-15-5-4-14-22-15/h4-5,14H,2-3,6-13H2,1H3,(H3,17,18,19).
What are the key properties of 2-[4-(4-methylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine?
2-[4-(4-methylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 323.51 g/mol, XLogP of 1.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111060171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).