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

C17H22N4O2S — CID 111805982

IUPAC2-[4-(4-nitrophenyl)butyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESN/C(=N\CCCCc1ccc([N+](=O)[O-])cc1)NCCc1cccs1
InChIInChI=1S/C17H22N4O2S/c18-17(20-12-10-16-5-3-13-24-16)19-11-2-1-4-14-6-8-15(9-7-14)21(22)23/h3,5-9,13H,1-2,4,10-12H2,(H3,18,19,20)
InChIKeyAEBAJBINYFWDKN-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.13
Rot. Bonds9

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

2-[4-(4-nitrophenyl)butyl]-1-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111805982) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-[4-(4-nitrophenyl)butyl]-1-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[4-(4-nitrophenyl)butyl]-1-(2-thiophen-2-ylethyl)guanidine
PubChem CID111805982
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name2-[4-(4-nitrophenyl)butyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESN/C(=N\CCCCc1ccc([N+](=O)[O-])cc1)NCCc1cccs1
InChIInChI=1S/C17H22N4O2S/c18-17(20-12-10-16-5-3-13-24-16)19-11-2-1-4-14-6-8-15(9-7-14)21(22)23/h3,5-9,13H,1-2,4,10-12H2,(H3,18,19,20)
InChIKeyAEBAJBINYFWDKN-UHFFFAOYSA-N
XLogP3.13
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.13
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-phenylpropyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111024901
(4-nitrophenyl)methyl N-[N'-(3-thiophen-2-ylpropyl)carbamimidoyl]carbamate
CID 67948272
2-pentyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111022609
2-butyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111023170
2-[7-(dimethylamino)heptyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111084900
1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111494598
2-[4-(diethylamino)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111059984
2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111348980
N-[3-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]propyl]cyclobutanecarboxamide
CID 111752382
(4-nitrophenyl)methyl N-(3-thiophen-2-ylpropyl)carbamate
CID 70512466
2-[4-(4-methylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111060171
2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111098800

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-nitrophenyl)butyl]-1-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-[4-(4-nitrophenyl)butyl]-1-(2-thiophen-2-ylethyl)guanidine (CID 111805982) is 2-[4-(4-nitrophenyl)butyl]-1-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-[4-(4-nitrophenyl)butyl]-1-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-[4-(4-nitrophenyl)butyl]-1-(2-thiophen-2-ylethyl)guanidine is N/C(=N\CCCCc1ccc([N+](=O)[O-])cc1)NCCc1cccs1.
What is the InChIKey of 2-[4-(4-nitrophenyl)butyl]-1-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is AEBAJBINYFWDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c18-17(20-12-10-16-5-3-13-24-16)19-11-2-1-4-14-6-8-15(9-7-14)21(22)23/h3,5-9,13H,1-2,4,10-12H2,(H3,18,19,20).
What are the key properties of 2-[4-(4-nitrophenyl)butyl]-1-(2-thiophen-2-ylethyl)guanidine?
2-[4-(4-nitrophenyl)butyl]-1-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 346.46 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-nitrophenyl)butyl]-1-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111805982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).