N-[[1-(4-nitrobenzoyl)piperidin-4-yl]methyl]-N'-phenyloxamide

C21H22N4O5 — CID 3126779

IUPACN-[[1-(4-nitrobenzoyl)piperidin-4-yl]methyl]-N'-phenyloxamide
SMILESO=C(NCC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)C(=O)Nc1ccccc1
InChIInChI=1S/C21H22N4O5/c26-19(20(27)23-17-4-2-1-3-5-17)22-14-15-10-12-24(13-11-15)21(28)16-6-8-18(9-7-16)25(29)30/h1-9,15H,10-14H2,(H,22,26)(H,23,27)
InChIKeyJBNKWZALIFLPMA-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.20
Rot. Bonds5

About N-[[1-(4-nitrobenzoyl)piperidin-4-yl]methyl]-N'-phenyloxamide

N-[[1-(4-nitrobenzoyl)piperidin-4-yl]methyl]-N'-phenyloxamide (PubChem CID 3126779) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is N-[[1-(4-nitrobenzoyl)piperidin-4-yl]methyl]-N'-phenyloxamide.

Molecular Properties

Compound NameN-[[1-(4-nitrobenzoyl)piperidin-4-yl]methyl]-N'-phenyloxamide
PubChem CID3126779
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC NameN-[[1-(4-nitrobenzoyl)piperidin-4-yl]methyl]-N'-phenyloxamide
SMILESO=C(NCC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)C(=O)Nc1ccccc1
InChIInChI=1S/C21H22N4O5/c26-19(20(27)23-17-4-2-1-3-5-17)22-14-15-10-12-24(13-11-15)21(28)16-6-8-18(9-7-16)25(29)30/h1-9,15H,10-14H2,(H,22,26)(H,23,27)
InChIKeyJBNKWZALIFLPMA-UHFFFAOYSA-N
XLogP2.20
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.20
H-Bond Donors ≤ 52
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

(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone
CID 814715
N-[(1-methylpiperidin-4-yl)methyl]-N'-(3-nitrophenyl)oxamide
CID 16886565
N-[[1-(dimethylcarbamoyl)piperidin-4-yl]methyl]-N'-phenyloxamide
CID 121020500
N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]-4-nitrobenzamide
CID 90521763
(4-aminopiperidin-1-yl)-(4-nitrophenyl)methanone
CID 25219406
N'-(2-methyl-4-nitrophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide
CID 90521019
N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]-N'-(2-methyl-4-nitrophenyl)oxamide
CID 90521979
(4-nitrophenyl)-(4-phenylmethoxypiperidin-1-yl)methanone
CID 12806999
N'-(2-cyanophenyl)-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]oxamide
CID 71786297
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone;hydrochloride
CID 119538348
2-(cyclopropylmethylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone;hydrochloride
CID 119799622
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-nitrobenzoyl)piperidin-4-yl]methyl]-N'-phenyloxamide?
The IUPAC name of N-[[1-(4-nitrobenzoyl)piperidin-4-yl]methyl]-N'-phenyloxamide (CID 3126779) is N-[[1-(4-nitrobenzoyl)piperidin-4-yl]methyl]-N'-phenyloxamide.
What is the SMILES notation for N-[[1-(4-nitrobenzoyl)piperidin-4-yl]methyl]-N'-phenyloxamide?
The canonical SMILES for N-[[1-(4-nitrobenzoyl)piperidin-4-yl]methyl]-N'-phenyloxamide is O=C(NCC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)C(=O)Nc1ccccc1.
What is the InChIKey of N-[[1-(4-nitrobenzoyl)piperidin-4-yl]methyl]-N'-phenyloxamide?
The InChIKey is JBNKWZALIFLPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c26-19(20(27)23-17-4-2-1-3-5-17)22-14-15-10-12-24(13-11-15)21(28)16-6-8-18(9-7-16)25(29)30/h1-9,15H,10-14H2,(H,22,26)(H,23,27).
What are the key properties of N-[[1-(4-nitrobenzoyl)piperidin-4-yl]methyl]-N'-phenyloxamide?
N-[[1-(4-nitrobenzoyl)piperidin-4-yl]methyl]-N'-phenyloxamide has a molecular weight of 410.43 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-nitrobenzoyl)piperidin-4-yl]methyl]-N'-phenyloxamide is sourced from PubChem (CID 3126779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).