N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide

C20H24N4O5 — CID 24504883

IUPACN-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NCC(=O)NCc2ccco2)CC1
InChIInChI=1S/C20H24N4O5/c1-14-6-8-23(9-7-14)18-5-4-15(24(27)28)11-17(18)20(26)22-13-19(25)21-12-16-3-2-10-29-16/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,21,25)(H,22,26)
InChIKeyWMUUMKMNLZAVLG-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.47
Rot. Bonds7

About N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide

N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide (PubChem CID 24504883) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
PubChem CID24504883
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC NameN-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NCC(=O)NCc2ccco2)CC1
InChIInChI=1S/C20H24N4O5/c1-14-6-8-23(9-7-14)18-5-4-15(24(27)28)11-17(18)20(26)22-13-19(25)21-12-16-3-2-10-29-16/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,21,25)(H,22,26)
InChIKeyWMUUMKMNLZAVLG-UHFFFAOYSA-N
XLogP2.47
TPSA117.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

[2-(furan-2-ylmethylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837353
N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 78794586
methyl 2-methyl-5-[[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]methyl]furan-3-carboxylate
CID 55612380
2-(4-methylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide
CID 26244501
N-[[2-(ethoxymethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 55599200
5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-piperidin-1-ylbenzamide
CID 26378988
3-[3-amino-4-(4-methylpiperidin-1-yl)phenyl]-N-(furan-2-ylmethyl)propanamide
CID 39112783
2,5-dimethyl-N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]furan-3-carbohydrazide
CID 40676199
N-(furan-2-ylmethyl)-N-methyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 31365525
2-(dimethylamino)-N-(furan-2-ylmethyl)-5-nitrobenzamide
CID 9034384
N-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide
CID 86879051
2-(4-methylpiperidin-1-yl)-5-nitro-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]benzamide
CID 46582038

Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The IUPAC name of N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide (CID 24504883) is N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide.
What is the SMILES notation for N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The canonical SMILES for N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide is CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NCC(=O)NCc2ccco2)CC1.
What is the InChIKey of N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The InChIKey is WMUUMKMNLZAVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-14-6-8-23(9-7-14)18-5-4-15(24(27)28)11-17(18)20(26)22-13-19(25)21-12-16-3-2-10-29-16/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,21,25)(H,22,26).
What are the key properties of N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide has a molecular weight of 400.44 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide is sourced from PubChem (CID 24504883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).