N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide

C23H28N4O4 — CID 55331422

IUPACN-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide
SMILESCc1cccc(NC(=O)CN(C)C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)c1C
InChIInChI=1S/C23H28N4O4/c1-16-8-7-9-20(17(16)2)24-22(28)15-25(3)23(29)19-14-18(27(30)31)10-11-21(19)26-12-5-4-6-13-26/h7-11,14H,4-6,12-13,15H2,1-3H3,(H,24,28)
InChIKeyWIVPFOWOICUAKI-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.91
Rot. Bonds6

About N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide

N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide (PubChem CID 55331422) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide
PubChem CID55331422
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC NameN-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide
SMILESCc1cccc(NC(=O)CN(C)C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)c1C
InChIInChI=1S/C23H28N4O4/c1-16-8-7-9-20(17(16)2)24-22(28)15-25(3)23(29)19-14-18(27(30)31)10-11-21(19)26-12-5-4-6-13-26/h7-11,14H,4-6,12-13,15H2,1-3H3,(H,24,28)
InChIKeyWIVPFOWOICUAKI-UHFFFAOYSA-N
XLogP3.91
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 ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide
CID 24978691
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 27788198
2-methyl-3-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoic acid
CID 28674273
2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 9288076
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
CID 24686723
N-[(3-cyanophenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide
CID 32590427
N-(2-chloro-4-nitrophenyl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide
CID 9288060
N,N-diethyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 102603226
N-(furan-2-ylmethyl)-N-methyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 31365525
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 9409837
N-(2-methyl-4-nitrophenyl)-2-(2-piperidin-1-ylanilino)acetamide
CID 24511146
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 9160779

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide?
The IUPAC name of N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide (CID 55331422) is N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide?
The canonical SMILES for N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide is Cc1cccc(NC(=O)CN(C)C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)c1C.
What is the InChIKey of N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide?
The InChIKey is WIVPFOWOICUAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-16-8-7-9-20(17(16)2)24-22(28)15-25(3)23(29)19-14-18(27(30)31)10-11-21(19)26-12-5-4-6-13-26/h7-11,14H,4-6,12-13,15H2,1-3H3,(H,24,28).
What are the key properties of N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide?
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide has a molecular weight of 424.50 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 55331422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).