N-(1,3-benzodioxol-5-yl)-1-[2-(dimethylamino)-5-nitrobenzoyl]piperidine-4-carboxamide

C22H24N4O6 — CID 31715013

IUPACN-(1,3-benzodioxol-5-yl)-1-[2-(dimethylamino)-5-nitrobenzoyl]piperidine-4-carboxamide
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H24N4O6/c1-24(2)18-5-4-16(26(29)30)12-17(18)22(28)25-9-7-14(8-10-25)21(27)23-15-3-6-19-20(11-15)32-13-31-19/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,23,27)
InChIKeyNXASWQZEVQXHQO-UHFFFAOYSA-N
MW440.46 g/mol
LogP2.88
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-1-[2-(dimethylamino)-5-nitrobenzoyl]piperidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-1-[2-(dimethylamino)-5-nitrobenzoyl]piperidine-4-carboxamide (PubChem CID 31715013) has the molecular formula C22H24N4O6 and a molecular weight of 440.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-[2-(dimethylamino)-5-nitrobenzoyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-[2-(dimethylamino)-5-nitrobenzoyl]piperidine-4-carboxamide
PubChem CID31715013
Molecular FormulaC22H24N4O6
Molecular Weight440.46 g/mol
Exact Mass440.17
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-[2-(dimethylamino)-5-nitrobenzoyl]piperidine-4-carboxamide
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H24N4O6/c1-24(2)18-5-4-16(26(29)30)12-17(18)22(28)25-9-7-14(8-10-25)21(27)23-15-3-6-19-20(11-15)32-13-31-19/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,23,27)
InChIKeyNXASWQZEVQXHQO-UHFFFAOYSA-N
XLogP2.88
TPSA114.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1,3-benzodioxol-5-yl)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 26456696
N-(1,3-benzodioxol-5-yl)-1-(5-methylthiophene-2-carbonyl)piperidine-4-carboxamide
CID 41410894
N-(1,3-benzodioxol-5-yl)-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 3523433
N-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxybenzoyl)piperidine-4-carboxamide
CID 41410485
N-(1,3-benzodioxol-5-yl)-1-[1-(2-nitrophenyl)piperidine-4-carbonyl]piperidine-4-carboxamide
CID 41283279
N-(1,3-benzodioxol-5-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 17224462
[1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-(2,4-dimethylphenyl)methanone
CID 31828722
N-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 3951252
N-(1,3-benzodioxol-5-yl)-1-(1-methyl-2-oxoquinoline-4-carbonyl)piperidine-4-carboxamide
CID 55788859
3-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
CID 146134401
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylbenzoyl)piperidine-4-carboxamide
CID 1072840
N-(1,3-benzodioxol-5-yl)-1-(2-oxo-1H-quinoline-3-carbonyl)piperidine-4-carboxamide
CID 16590027

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[2-(dimethylamino)-5-nitrobenzoyl]piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[2-(dimethylamino)-5-nitrobenzoyl]piperidine-4-carboxamide (CID 31715013) is N-(1,3-benzodioxol-5-yl)-1-[2-(dimethylamino)-5-nitrobenzoyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-[2-(dimethylamino)-5-nitrobenzoyl]piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-[2-(dimethylamino)-5-nitrobenzoyl]piperidine-4-carboxamide is CN(C)c1ccc([N+](=O)[O-])cc1C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-[2-(dimethylamino)-5-nitrobenzoyl]piperidine-4-carboxamide?
The InChIKey is NXASWQZEVQXHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6/c1-24(2)18-5-4-16(26(29)30)12-17(18)22(28)25-9-7-14(8-10-25)21(27)23-15-3-6-19-20(11-15)32-13-31-19/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,23,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-[2-(dimethylamino)-5-nitrobenzoyl]piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-[2-(dimethylamino)-5-nitrobenzoyl]piperidine-4-carboxamide has a molecular weight of 440.46 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-[2-(dimethylamino)-5-nitrobenzoyl]piperidine-4-carboxamide is sourced from PubChem (CID 31715013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).