N-benzyl-1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide

C23H28N4O4 — CID 26653556

IUPACN-benzyl-1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide
SMILESCc1cc(NC(=O)CN2CCC(C(=O)NCc3ccccc3)CC2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C23H28N4O4/c1-16-12-20(21(27(30)31)13-17(16)2)25-22(28)15-26-10-8-19(9-11-26)23(29)24-14-18-6-4-3-5-7-18/h3-7,12-13,19H,8-11,14-15H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyBNPOSSWDXSPZHW-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.18
Rot. Bonds7

About N-benzyl-1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide

N-benzyl-1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide (PubChem CID 26653556) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-benzyl-1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide
PubChem CID26653556
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC NameN-benzyl-1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide
SMILESCc1cc(NC(=O)CN2CCC(C(=O)NCc3ccccc3)CC2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C23H28N4O4/c1-16-12-20(21(27(30)31)13-17(16)2)25-22(28)15-26-10-8-19(9-11-26)23(29)24-14-18-6-4-3-5-7-18/h3-7,12-13,19H,8-11,14-15H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyBNPOSSWDXSPZHW-UHFFFAOYSA-N
XLogP3.18
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.18
H-Bond Donors ≤ 52
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

1-[2-(2,4-dimethylanilino)-2-oxoethyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 16910167
N-benzyl-1-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 25468739
N-benzyl-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 41415384
1-[2-(2,4-dimethylanilino)-2-oxoethyl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 16910175
N-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 26653391
N-benzyl-1-[2-(ethylcarbamoylamino)-2-oxoethyl]piperidine-4-carboxamide
CID 26653754
N-benzyl-1-[2-(butylamino)-2-oxoethyl]piperidine-4-carboxamide
CID 27107050
N-benzyl-1-[1-(2-nitroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 45351239
N-benzyl-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-4-carboxamide
CID 26666155
1-[2-(benzylamino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 52682822
N-benzyl-1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 25498632
N-(2-methoxyphenyl)-1-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 37177131

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide?
The IUPAC name of N-benzyl-1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide (CID 26653556) is N-benzyl-1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide?
The canonical SMILES for N-benzyl-1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide is Cc1cc(NC(=O)CN2CCC(C(=O)NCc3ccccc3)CC2)c([N+](=O)[O-])cc1C.
What is the InChIKey of N-benzyl-1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide?
The InChIKey is BNPOSSWDXSPZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-16-12-20(21(27(30)31)13-17(16)2)25-22(28)15-26-10-8-19(9-11-26)23(29)24-14-18-6-4-3-5-7-18/h3-7,12-13,19H,8-11,14-15H2,1-2H3,(H,24,29)(H,25,28).
What are the key properties of N-benzyl-1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide?
N-benzyl-1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide is sourced from PubChem (CID 26653556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).