N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-(2-nitrophenyl)piperidine-4-carboxamide

C23H28N4O4 — CID 9431366

IUPACN-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-(2-nitrophenyl)piperidine-4-carboxamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H28N4O4/c1-16-7-6-8-17(2)22(16)24-21(28)15-25(3)23(29)18-11-13-26(14-12-18)19-9-4-5-10-20(19)27(30)31/h4-10,18H,11-15H2,1-3H3,(H,24,28)
InChIKeyOBTHXTFBSJVOQI-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.53
Rot. Bonds6

About N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-(2-nitrophenyl)piperidine-4-carboxamide

N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-(2-nitrophenyl)piperidine-4-carboxamide (PubChem CID 9431366) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-(2-nitrophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-(2-nitrophenyl)piperidine-4-carboxamide
PubChem CID9431366
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC NameN-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-(2-nitrophenyl)piperidine-4-carboxamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H28N4O4/c1-16-7-6-8-17(2)22(16)24-21(28)15-25(3)23(29)18-11-13-26(14-12-18)19-9-4-5-10-20(19)27(30)31/h4-10,18H,11-15H2,1-3H3,(H,24,28)
InChIKeyOBTHXTFBSJVOQI-UHFFFAOYSA-N
XLogP3.53
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 27788279
4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672752
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 27788198
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 31846735
N-[(6-methyl-2-pyridinyl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 87041286
N-(2-anilino-2-oxoethyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55836642
N-(3-methyl-2-pyridinyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 35031896
(3S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(2-fluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 8620724
1-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46581652
N-(3-acetamidophenyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 26114451
N-(4-carbamoylphenyl)-N-methyl-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 47064625
[1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 27670338

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-(2-nitrophenyl)piperidine-4-carboxamide?
The IUPAC name of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-(2-nitrophenyl)piperidine-4-carboxamide (CID 9431366) is N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-(2-nitrophenyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-(2-nitrophenyl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-(2-nitrophenyl)piperidine-4-carboxamide is Cc1cccc(C)c1NC(=O)CN(C)C(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-(2-nitrophenyl)piperidine-4-carboxamide?
The InChIKey is OBTHXTFBSJVOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-16-7-6-8-17(2)22(16)24-21(28)15-25(3)23(29)18-11-13-26(14-12-18)19-9-4-5-10-20(19)27(30)31/h4-10,18H,11-15H2,1-3H3,(H,24,28).
What are the key properties of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-(2-nitrophenyl)piperidine-4-carboxamide?
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-(2-nitrophenyl)piperidine-4-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-(2-nitrophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 9431366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).