4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide

C20H25N5O3S — CID 111493600

IUPAC4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide
SMILESCC(=O)N1CCN(/C(=N/Cc2ccc([N+](=O)[O-])cc2)NCCc2cccs2)CC1
InChIInChI=1S/C20H25N5O3S/c1-16(26)23-10-12-24(13-11-23)20(21-9-8-19-3-2-14-29-19)22-15-17-4-6-18(7-5-17)25(27)28/h2-7,14H,8-13,15H2,1H3,(H,21,22)
InChIKeyRTARGFWUKJHGQH-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.51
Rot. Bonds6

About 4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide

4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide (PubChem CID 111493600) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is 4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide
PubChem CID111493600
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide
SMILESCC(=O)N1CCN(/C(=N/Cc2ccc([N+](=O)[O-])cc2)NCCc2cccs2)CC1
InChIInChI=1S/C20H25N5O3S/c1-16(26)23-10-12-24(13-11-23)20(21-9-8-19-3-2-14-29-19)22-15-17-4-6-18(7-5-17)25(27)28/h2-7,14H,8-13,15H2,1H3,(H,21,22)
InChIKeyRTARGFWUKJHGQH-UHFFFAOYSA-N
XLogP2.51
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

ethyl 1-[N'-[(4-nitrophenyl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 110020719
4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-phenylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111493597
4-acetyl-N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 110963289
N'-[(4-nitrophenyl)methyl]-4-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111206923
methyl 1-[N'-[(4-nitrophenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254018
2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111348980
4-acetyl-N'-[(4-methoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111493582
1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111494598
N-ethyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111167037
2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 110021109
2-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111651223
2-[4-(4-nitrophenyl)butyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111805982

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide?
The IUPAC name of 4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide (CID 111493600) is 4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide.
What is the SMILES notation for 4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide?
The canonical SMILES for 4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide is CC(=O)N1CCN(/C(=N/Cc2ccc([N+](=O)[O-])cc2)NCCc2cccs2)CC1.
What is the InChIKey of 4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide?
The InChIKey is RTARGFWUKJHGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-16(26)23-10-12-24(13-11-23)20(21-9-8-19-3-2-14-29-19)22-15-17-4-6-18(7-5-17)25(27)28/h2-7,14H,8-13,15H2,1H3,(H,21,22).
What are the key properties of 4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide?
4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide has a molecular weight of 415.52 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111493600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).