N-(3-methylbutan-2-yl)-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide

C20H30N4O4 — CID 47091080

IUPACN-(3-methylbutan-2-yl)-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)CN2CCC(C(=O)NC(C)C(C)C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H30N4O4/c1-13(2)15(4)21-20(26)16-7-9-23(10-8-16)12-19(25)22-17-6-5-14(3)18(11-17)24(27)28/h5-6,11,13,15-16H,7-10,12H2,1-4H3,(H,21,26)(H,22,25)
InChIKeyUBDDMCWILCGZOY-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.71
Rot. Bonds7

About N-(3-methylbutan-2-yl)-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide

N-(3-methylbutan-2-yl)-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide (PubChem CID 47091080) has the molecular formula C20H30N4O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is N-(3-methylbutan-2-yl)-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutan-2-yl)-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide
PubChem CID47091080
Molecular FormulaC20H30N4O4
Molecular Weight390.48 g/mol
Exact Mass390.23
IUPAC NameN-(3-methylbutan-2-yl)-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)CN2CCC(C(=O)NC(C)C(C)C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H30N4O4/c1-13(2)15(4)21-20(26)16-7-9-23(10-8-16)12-19(25)22-17-6-5-14(3)18(11-17)24(27)28/h5-6,11,13,15-16H,7-10,12H2,1-4H3,(H,21,26)(H,22,25)
InChIKeyUBDDMCWILCGZOY-UHFFFAOYSA-N
XLogP2.71
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.71
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

N-(5-bromo-2-pyridinyl)-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 55816601
N-(4-methyl-3-nitrophenyl)-2-(2-methylpiperidin-1-yl)acetamide
CID 46801133
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 29164014
1-ethylsulfonyl-N-(4-methyl-3-nitrophenyl)piperidine-4-carboxamide
CID 18200116
N-(4-methyl-3-nitrophenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 34727808
2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 46802186
N-cyclopropyl-1-[2-(3,4-dimethylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 16909883
N-butyl-1-[2-(3,4-dimethylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 16909784
N-(4-methyl-3-nitrophenyl)-3-piperidin-4-ylbutanamide
CID 119670842
4-methyl-N-(4-methyl-3-nitrophenyl)pentanamide
CID 39753327
N-(3-fluoro-4-methylphenyl)-1-[2-(4-methylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 16909742
1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 16909868

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutan-2-yl)-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide?
The IUPAC name of N-(3-methylbutan-2-yl)-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide (CID 47091080) is N-(3-methylbutan-2-yl)-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(3-methylbutan-2-yl)-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide?
The canonical SMILES for N-(3-methylbutan-2-yl)-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide is Cc1ccc(NC(=O)CN2CCC(C(=O)NC(C)C(C)C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-methylbutan-2-yl)-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide?
The InChIKey is UBDDMCWILCGZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4/c1-13(2)15(4)21-20(26)16-7-9-23(10-8-16)12-19(25)22-17-6-5-14(3)18(11-17)24(27)28/h5-6,11,13,15-16H,7-10,12H2,1-4H3,(H,21,26)(H,22,25).
What are the key properties of N-(3-methylbutan-2-yl)-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide?
N-(3-methylbutan-2-yl)-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide has a molecular weight of 390.48 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutan-2-yl)-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide is sourced from PubChem (CID 47091080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).