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

C20H27N3O5 — CID 46151859

IUPACN-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCCNC(=O)C(NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(C)=O)CC1
InChIInChI=1S/C20H27N3O5/c1-3-8-21-20(26)18(14-6-9-23(10-7-14)13(2)24)22-19(25)15-4-5-16-17(11-15)28-12-27-16/h4-5,11,14,18H,3,6-10,12H2,1-2H3,(H,21,26)(H,22,25)
InChIKeyMQNSKXNHDYSQBF-UHFFFAOYSA-N
MW389.45 g/mol
LogP1.30
Rot. Bonds6

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

N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 46151859) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID46151859
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC NameN-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCCNC(=O)C(NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(C)=O)CC1
InChIInChI=1S/C20H27N3O5/c1-3-8-21-20(26)18(14-6-9-23(10-7-14)13(2)24)22-19(25)15-4-5-16-17(11-15)28-12-27-16/h4-5,11,14,18H,3,6-10,12H2,1-2H3,(H,21,26)(H,22,25)
InChIKeyMQNSKXNHDYSQBF-UHFFFAOYSA-N
XLogP1.30
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-oxo-1-(1-propanoylpiperidin-4-yl)-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46019976
4-[1-(1,3-benzodioxole-5-carbonylamino)-2-oxo-2-(propylamino)ethyl]-N-tert-butylpiperidine-1-carboxamide
CID 46020713
N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198661
N-[(1R)-2-oxo-2-(propylamino)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198662
N-[2-(butan-2-ylamino)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46151850
N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46019925
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-[(1S)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93200450
N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-oxo-2-(propylamino)ethyl]-4-fluorobenzamide
CID 93178716
N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93200458
N-[(1S)-1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198559
N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46019927

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide (CID 46151859) is N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide is CCCNC(=O)C(NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(C)=O)CC1.
What is the InChIKey of N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is MQNSKXNHDYSQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-3-8-21-20(26)18(14-6-9-23(10-7-14)13(2)24)22-19(25)15-4-5-16-17(11-15)28-12-27-16/h4-5,11,14,18H,3,6-10,12H2,1-2H3,(H,21,26)(H,22,25).
What are the key properties of N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 389.45 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46151859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).