N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]-N'-(4-methyl-2-nitrophenyl)oxamide

C20H24N4O5 — CID 16887318

IUPACN-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]-N'-(4-methyl-2-nitrophenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NCC2CCN(Cc3ccco3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H24N4O5/c1-14-4-5-17(18(11-14)24(27)28)22-20(26)19(25)21-12-15-6-8-23(9-7-15)13-16-3-2-10-29-16/h2-5,10-11,15H,6-9,12-13H2,1H3,(H,21,25)(H,22,26)
InChIKeyZZQHGSJDPQUILB-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.46
Rot. Bonds6

About N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]-N'-(4-methyl-2-nitrophenyl)oxamide

N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]-N'-(4-methyl-2-nitrophenyl)oxamide (PubChem CID 16887318) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]-N'-(4-methyl-2-nitrophenyl)oxamide.

Molecular Properties

Compound NameN-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]-N'-(4-methyl-2-nitrophenyl)oxamide
PubChem CID16887318
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC NameN-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]-N'-(4-methyl-2-nitrophenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NCC2CCN(Cc3ccco3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H24N4O5/c1-14-4-5-17(18(11-14)24(27)28)22-20(26)19(25)21-12-15-6-8-23(9-7-15)13-16-3-2-10-29-16/h2-5,10-11,15H,6-9,12-13H2,1H3,(H,21,25)(H,22,26)
InChIKeyZZQHGSJDPQUILB-UHFFFAOYSA-N
XLogP2.46
TPSA117.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'-(4-methyl-2-nitrophenyl)-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]oxamide
CID 121109687
N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]-N'-(1,2-oxazol-3-yl)oxamide
CID 16887272
N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]-2-(3-methylphenoxy)acetamide
CID 16896180
N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide
CID 16887280
N'-(1,3-benzodioxol-5-ylmethyl)-N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]oxamide
CID 16887278
2,6-difluoro-N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16896109
1-(2,5-dimethylphenyl)-N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]methanesulfonamide
CID 16888258
4-ethoxy-N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16896156
N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]adamantane-1-carboxamide
CID 16896113
[4-[(4-methyl-2-nitroanilino)methyl]piperidin-1-yl]-phenylmethanone
CID 133340616
2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]-N-(4-methyl-2-nitrophenyl)acetamide
CID 42921555
N-[2-methoxy-2-(2-methylphenyl)ethyl]-N'-(4-methyl-2-nitrophenyl)oxamide
CID 90598990

Frequently Asked Questions

What is the IUPAC name of N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]-N'-(4-methyl-2-nitrophenyl)oxamide?
The IUPAC name of N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]-N'-(4-methyl-2-nitrophenyl)oxamide (CID 16887318) is N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]-N'-(4-methyl-2-nitrophenyl)oxamide.
What is the SMILES notation for N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]-N'-(4-methyl-2-nitrophenyl)oxamide?
The canonical SMILES for N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]-N'-(4-methyl-2-nitrophenyl)oxamide is Cc1ccc(NC(=O)C(=O)NCC2CCN(Cc3ccco3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]-N'-(4-methyl-2-nitrophenyl)oxamide?
The InChIKey is ZZQHGSJDPQUILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-14-4-5-17(18(11-14)24(27)28)22-20(26)19(25)21-12-15-6-8-23(9-7-15)13-16-3-2-10-29-16/h2-5,10-11,15H,6-9,12-13H2,1H3,(H,21,25)(H,22,26).
What are the key properties of N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]-N'-(4-methyl-2-nitrophenyl)oxamide?
N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]-N'-(4-methyl-2-nitrophenyl)oxamide has a molecular weight of 400.44 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]-N'-(4-methyl-2-nitrophenyl)oxamide is sourced from PubChem (CID 16887318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).