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

C24H25N5O4 — CID 111168249

IUPACN'-benzyl-4-(furan-2-carbonyl)-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
SMILESO=C(c1ccco1)N1CCN(/C(=N/Cc2ccccc2)NCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C24H25N5O4/c30-23(22-7-4-16-33-22)27-12-14-28(15-13-27)24(25-17-19-5-2-1-3-6-19)26-18-20-8-10-21(11-9-20)29(31)32/h1-11,16H,12-15,17-18H2,(H,25,26)
InChIKeyCMMIKDIRJSDROL-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.29
Rot. Bonds6

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

N'-benzyl-4-(furan-2-carbonyl)-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide (PubChem CID 111168249) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is N'-benzyl-4-(furan-2-carbonyl)-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-benzyl-4-(furan-2-carbonyl)-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
PubChem CID111168249
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC NameN'-benzyl-4-(furan-2-carbonyl)-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
SMILESO=C(c1ccco1)N1CCN(/C(=N/Cc2ccccc2)NCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C24H25N5O4/c30-23(22-7-4-16-33-22)27-12-14-28(15-13-27)24(25-17-19-5-2-1-3-6-19)26-18-20-8-10-21(11-9-20)29(31)32/h1-11,16H,12-15,17-18H2,(H,25,26)
InChIKeyCMMIKDIRJSDROL-UHFFFAOYSA-N
XLogP3.29
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.29
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-ethyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111167037
N-cyclopentyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110020749
N'-benzyl-N-[(4-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206149
N-(furan-2-ylmethyl)-4-hydroxy-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111542321
methyl 1-[N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111541539
N-benzyl-3-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]propanamide
CID 111166443
4-acetyl-N'-[(4-methoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111493582
N-ethyl-4-(furan-2-carbonyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166610
N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111542008
4-(furan-2-carbonyl)-N'-methyl-N-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166990
N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111166774
4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-phenylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111493597

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-4-(furan-2-carbonyl)-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of N'-benzyl-4-(furan-2-carbonyl)-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide (CID 111168249) is N'-benzyl-4-(furan-2-carbonyl)-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-benzyl-4-(furan-2-carbonyl)-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-benzyl-4-(furan-2-carbonyl)-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide is O=C(c1ccco1)N1CCN(/C(=N/Cc2ccccc2)NCc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N'-benzyl-4-(furan-2-carbonyl)-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide?
The InChIKey is CMMIKDIRJSDROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4/c30-23(22-7-4-16-33-22)27-12-14-28(15-13-27)24(25-17-19-5-2-1-3-6-19)26-18-20-8-10-21(11-9-20)29(31)32/h1-11,16H,12-15,17-18H2,(H,25,26).
What are the key properties of N'-benzyl-4-(furan-2-carbonyl)-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide?
N'-benzyl-4-(furan-2-carbonyl)-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide has a molecular weight of 447.50 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-4-(furan-2-carbonyl)-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111168249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).