N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-2-(dimethylamino)-5-nitrobenzamide

C22H27N5O4 — CID 55518296

IUPACN-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-2-(dimethylamino)-5-nitrobenzamide
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1
InChIInChI=1S/C22H27N5O4/c1-25(2)20-9-8-18(27(30)31)14-19(20)22(29)24-17-10-12-26(13-11-17)15-21(28)23-16-6-4-3-5-7-16/h3-9,14,17H,10-13,15H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyLOHNCZOYQURUCU-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.49
Rot. Bonds7

About N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-2-(dimethylamino)-5-nitrobenzamide

N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-2-(dimethylamino)-5-nitrobenzamide (PubChem CID 55518296) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-2-(dimethylamino)-5-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-2-(dimethylamino)-5-nitrobenzamide
PubChem CID55518296
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC NameN-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-2-(dimethylamino)-5-nitrobenzamide
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1
InChIInChI=1S/C22H27N5O4/c1-25(2)20-9-8-18(27(30)31)14-19(20)22(29)24-17-10-12-26(13-11-17)15-21(28)23-16-6-4-3-5-7-16/h3-9,14,17H,10-13,15H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyLOHNCZOYQURUCU-UHFFFAOYSA-N
XLogP2.49
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.49
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-(dimethylamino)-N-(4-hydroxycyclohexyl)-5-nitrobenzamide
CID 78767627
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55513129
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-4-(dimethylamino)benzamide
CID 42014034
[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 55467414
N-cyclopropyl-2-(dimethylamino)-5-[(4-nitrobenzoyl)amino]benzamide
CID 42747482
N-cyclopropyl-2-(dimethylamino)-5-(phenylcarbamoylamino)benzamide
CID 811772
2-chloro-N-(1-ethylpiperidin-4-yl)-5-nitrobenzamide
CID 61053666
N-[1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-4-fluorobenzamide
CID 33010352
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-2,2-dimethylpropanamide
CID 3220730
methyl 3-[[1-(2-anilino-2-oxoethyl)piperidin-4-yl]carbamoyl]benzoate
CID 55761750
4-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]-N-phenylpiperidine-1-carboxamide
CID 55502038
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 18146068

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-2-(dimethylamino)-5-nitrobenzamide?
The IUPAC name of N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-2-(dimethylamino)-5-nitrobenzamide (CID 55518296) is N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-2-(dimethylamino)-5-nitrobenzamide.
What is the SMILES notation for N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-2-(dimethylamino)-5-nitrobenzamide?
The canonical SMILES for N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-2-(dimethylamino)-5-nitrobenzamide is CN(C)c1ccc([N+](=O)[O-])cc1C(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1.
What is the InChIKey of N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-2-(dimethylamino)-5-nitrobenzamide?
The InChIKey is LOHNCZOYQURUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-25(2)20-9-8-18(27(30)31)14-19(20)22(29)24-17-10-12-26(13-11-17)15-21(28)23-16-6-4-3-5-7-16/h3-9,14,17H,10-13,15H2,1-2H3,(H,23,28)(H,24,29).
What are the key properties of N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-2-(dimethylamino)-5-nitrobenzamide?
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-2-(dimethylamino)-5-nitrobenzamide has a molecular weight of 425.49 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-2-(dimethylamino)-5-nitrobenzamide is sourced from PubChem (CID 55518296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).