N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C24H35N3O6 — CID 46019925

IUPACN-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOCCNC(=O)C(NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C24H35N3O6/c1-24(2,3)14-20(28)27-10-7-16(8-11-27)21(23(30)25-9-12-31-4)26-22(29)17-5-6-18-19(13-17)33-15-32-18/h5-6,13,16,21H,7-12,14-15H2,1-4H3,(H,25,30)(H,26,29)
InChIKeyLSHUGTHREULVOQ-UHFFFAOYSA-N
MW461.56 g/mol
LogP1.95
Rot. Bonds8

About N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 46019925) has the molecular formula C24H35N3O6 and a molecular weight of 461.56 g/mol. Its IUPAC name is N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID46019925
Molecular FormulaC24H35N3O6
Molecular Weight461.56 g/mol
Exact Mass461.25
IUPAC NameN-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOCCNC(=O)C(NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C24H35N3O6/c1-24(2,3)14-20(28)27-10-7-16(8-11-27)21(23(30)25-9-12-31-4)26-22(29)17-5-6-18-19(13-17)33-15-32-18/h5-6,13,16,21H,7-12,14-15H2,1-4H3,(H,25,30)(H,26,29)
InChIKeyLSHUGTHREULVOQ-UHFFFAOYSA-N
XLogP1.95
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-oxo-1-(1-propanoylpiperidin-4-yl)-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46019976
N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46019927
N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46151859
4-[1-(1,3-benzodioxole-5-carbonylamino)-2-oxo-2-(propylamino)ethyl]-N-tert-butylpiperidine-1-carboxamide
CID 46020713
N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-2-methylbenzamide
CID 46019124
N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198661
N-[(1R)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-morpholin-4-yl-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198777
N-[(1R)-2-(diethylamino)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198466
N-[(1S)-2-morpholin-4-yl-2-oxo-1-(1-propanoylpiperidin-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198760
N-[(1R)-2-morpholin-4-yl-2-oxo-1-(1-propanoylpiperidin-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198761
N-[2-(butan-2-ylamino)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46151850
N-[(1R)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198570

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 46019925) is N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is COCCNC(=O)C(NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)CC(C)(C)C)CC1.
What is the InChIKey of N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is LSHUGTHREULVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O6/c1-24(2,3)14-20(28)27-10-7-16(8-11-27)21(23(30)25-9-12-31-4)26-22(29)17-5-6-18-19(13-17)33-15-32-18/h5-6,13,16,21H,7-12,14-15H2,1-4H3,(H,25,30)(H,26,29).
What are the key properties of N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 461.56 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46019925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).