N-ethyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide

C19H23N5O4 — CID 111167037

IUPACN-ethyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C19H23N5O4/c1-2-20-19(21-14-15-5-7-16(8-6-15)24(26)27)23-11-9-22(10-12-23)18(25)17-4-3-13-28-17/h3-8,13H,2,9-12,14H2,1H3,(H,20,21)
InChIKeyOFTHTIIYIQICKG-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.11
Rot. Bonds5

About N-ethyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide

N-ethyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide (PubChem CID 111167037) has the molecular formula C19H23N5O4 and a molecular weight of 385.42 g/mol. Its IUPAC name is N-ethyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
PubChem CID111167037
Molecular FormulaC19H23N5O4
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC NameN-ethyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C19H23N5O4/c1-2-20-19(21-14-15-5-7-16(8-6-15)24(26)27)23-11-9-22(10-12-23)18(25)17-4-3-13-28-17/h3-8,13H,2,9-12,14H2,1H3,(H,20,21)
InChIKeyOFTHTIIYIQICKG-UHFFFAOYSA-N
XLogP2.11
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.11
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

N'-benzyl-4-(furan-2-carbonyl)-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111168249
N-ethyl-4-(furan-2-carbonyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166610
N-cyclopentyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110020749
N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111166774
N'-[(3-bromophenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111166542
N-ethyl-4-(furan-2-carbonyl)-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboximidamide
CID 111168811
N-[4-[[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111166068
N-ethyl-N'-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111166707
N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111166461
N'-[(3-ethoxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111168238
N-ethyl-4-(furan-2-carbonyl)-N'-[(3-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166658
N-ethyl-4-(furan-2-carbonyl)-N'-(2-methylpropyl)piperazine-1-carboximidamide
CID 111168751

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide (CID 111167037) is N-ethyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide is CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of N-ethyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide?
The InChIKey is OFTHTIIYIQICKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4/c1-2-20-19(21-14-15-5-7-16(8-6-15)24(26)27)23-11-9-22(10-12-23)18(25)17-4-3-13-28-17/h3-8,13H,2,9-12,14H2,1H3,(H,20,21).
What are the key properties of N-ethyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide?
N-ethyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide has a molecular weight of 385.42 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111167037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).