N'-(furan-2-ylmethyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]ethyl]oxamide

C20H27N5O5+2 — CID 7237865

IUPACN'-(furan-2-ylmethyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]ethyl]oxamide
SMILESO=C(NCC[NH+]1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1)C(=O)NCc1ccco1
InChIInChI=1S/C20H25N5O5/c26-19(20(27)22-14-18-2-1-13-30-18)21-7-8-23-9-11-24(12-10-23)15-16-3-5-17(6-4-16)25(28)29/h1-6,13H,7-12,14-15H2,(H,21,26)(H,22,27)/p+2
InChIKeyNTPKTVQIQPMTQB-UHFFFAOYSA-P
MW417.47 g/mol
LogP-2.10
Rot. Bonds8

About N'-(furan-2-ylmethyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]ethyl]oxamide

N'-(furan-2-ylmethyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]ethyl]oxamide (PubChem CID 7237865) has the molecular formula C20H27N5O5+2 and a molecular weight of 417.47 g/mol. Its IUPAC name is N'-(furan-2-ylmethyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(furan-2-ylmethyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]ethyl]oxamide
PubChem CID7237865
Molecular FormulaC20H27N5O5+2
Molecular Weight417.47 g/mol
Exact Mass417.20
IUPAC NameN'-(furan-2-ylmethyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]ethyl]oxamide
SMILESO=C(NCC[NH+]1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1)C(=O)NCc1ccco1
InChIInChI=1S/C20H25N5O5/c26-19(20(27)22-14-18-2-1-13-30-18)21-7-8-23-9-11-24(12-10-23)15-16-3-5-17(6-4-16)25(28)29/h1-6,13H,7-12,14-15H2,(H,21,26)(H,22,27)/p+2
InChIKeyNTPKTVQIQPMTQB-UHFFFAOYSA-P
XLogP-2.10
TPSA123.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 5-2.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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-[2-(furan-2-yl)ethyl]-N'-(4-nitrophenyl)oxamide
CID 7584723
N-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-4-nitrobenzamide
CID 7441478
1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6939615
1-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenylethyl)guanidine
CID 111491220
2-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[(4-nitrophenyl)methyl]guanidine
CID 136924467
1-(furan-2-ylmethyl)-3-(2-methyl-5-nitrophenyl)thiourea
CID 8620231
2-[[N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111544352
N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 42916165
N'-(furan-2-ylmethyl)-N-[(4-methylphenyl)methyl]oxamide
CID 2188176
N-[3-(furan-2-ylmethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1091225
1-(2-morpholin-4-ium-4-ylethyl)-3-(4-nitrophenyl)thiourea
CID 7066388
2-chloro-N-(furan-2-ylmethyl)-4-nitrobenzamide
CID 773667

Frequently Asked Questions

What is the IUPAC name of N'-(furan-2-ylmethyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]ethyl]oxamide?
The IUPAC name of N'-(furan-2-ylmethyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]ethyl]oxamide (CID 7237865) is N'-(furan-2-ylmethyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]ethyl]oxamide.
What is the SMILES notation for N'-(furan-2-ylmethyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]ethyl]oxamide?
The canonical SMILES for N'-(furan-2-ylmethyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]ethyl]oxamide is O=C(NCC[NH+]1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1)C(=O)NCc1ccco1.
What is the InChIKey of N'-(furan-2-ylmethyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]ethyl]oxamide?
The InChIKey is NTPKTVQIQPMTQB-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H25N5O5/c26-19(20(27)22-14-18-2-1-13-30-18)21-7-8-23-9-11-24(12-10-23)15-16-3-5-17(6-4-16)25(28)29/h1-6,13H,7-12,14-15H2,(H,21,26)(H,22,27)/p+2.
What are the key properties of N'-(furan-2-ylmethyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]ethyl]oxamide?
N'-(furan-2-ylmethyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]ethyl]oxamide has a molecular weight of 417.47 g/mol, XLogP of -2.10, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(furan-2-ylmethyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]ethyl]oxamide is sourced from PubChem (CID 7237865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).