N-[2-oxo-1-(1-propanoylpiperidin-4-yl)-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide

C21H29N3O5 — CID 46019976

IUPACN-[2-oxo-1-(1-propanoylpiperidin-4-yl)-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCCNC(=O)C(NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)CC)CC1
InChIInChI=1S/C21H29N3O5/c1-3-9-22-21(27)19(14-7-10-24(11-8-14)18(25)4-2)23-20(26)15-5-6-16-17(12-15)29-13-28-16/h5-6,12,14,19H,3-4,7-11,13H2,1-2H3,(H,22,27)(H,23,26)
InChIKeyYQHYRZFYBGWHFR-UHFFFAOYSA-N
MW403.48 g/mol
LogP1.69
Rot. Bonds7

About N-[2-oxo-1-(1-propanoylpiperidin-4-yl)-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-oxo-1-(1-propanoylpiperidin-4-yl)-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 46019976) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is N-[2-oxo-1-(1-propanoylpiperidin-4-yl)-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-1-(1-propanoylpiperidin-4-yl)-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID46019976
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC NameN-[2-oxo-1-(1-propanoylpiperidin-4-yl)-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCCNC(=O)C(NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)CC)CC1
InChIInChI=1S/C21H29N3O5/c1-3-9-22-21(27)19(14-7-10-24(11-8-14)18(25)4-2)23-20(26)15-5-6-16-17(12-15)29-13-28-16/h5-6,12,14,19H,3-4,7-11,13H2,1-2H3,(H,22,27)(H,23,26)
InChIKeyYQHYRZFYBGWHFR-UHFFFAOYSA-N
XLogP1.69
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46151859
N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198661
4-[1-(1,3-benzodioxole-5-carbonylamino)-2-oxo-2-(propylamino)ethyl]-N-tert-butylpiperidine-1-carboxamide
CID 46020713
N-[(1R)-2-morpholin-4-yl-2-oxo-1-(1-propanoylpiperidin-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198761
N-[(1S)-2-morpholin-4-yl-2-oxo-1-(1-propanoylpiperidin-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198760
N-[(1R)-2-oxo-2-(propylamino)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198662
N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46019925
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
N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 42840370
N-[(1S)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93200450
3-methoxy-N-[2-oxo-1-(1-propanoylpiperidin-4-yl)-2-(propylamino)ethyl]benzamide
CID 42840353

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-1-(1-propanoylpiperidin-4-yl)-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-oxo-1-(1-propanoylpiperidin-4-yl)-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide (CID 46019976) is N-[2-oxo-1-(1-propanoylpiperidin-4-yl)-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-oxo-1-(1-propanoylpiperidin-4-yl)-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-oxo-1-(1-propanoylpiperidin-4-yl)-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide is CCCNC(=O)C(NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)CC)CC1.
What is the InChIKey of N-[2-oxo-1-(1-propanoylpiperidin-4-yl)-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is YQHYRZFYBGWHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-3-9-22-21(27)19(14-7-10-24(11-8-14)18(25)4-2)23-20(26)15-5-6-16-17(12-15)29-13-28-16/h5-6,12,14,19H,3-4,7-11,13H2,1-2H3,(H,22,27)(H,23,26).
What are the key properties of N-[2-oxo-1-(1-propanoylpiperidin-4-yl)-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-oxo-1-(1-propanoylpiperidin-4-yl)-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 403.48 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-1-(1-propanoylpiperidin-4-yl)-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46019976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).