N-[2-(butan-2-ylamino)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C23H33N3O5 — CID 46151850

IUPACN-[2-(butan-2-ylamino)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCC(C)NC(=O)C(NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C23H33N3O5/c1-5-15(4)24-22(28)20(16-8-10-26(11-9-16)23(29)14(2)3)25-21(27)17-6-7-18-19(12-17)31-13-30-18/h6-7,12,14-16,20H,5,8-11,13H2,1-4H3,(H,24,28)(H,25,27)
InChIKeyTXEDQACFTMKHSS-UHFFFAOYSA-N
MW431.53 g/mol
LogP2.32
Rot. Bonds7

About N-[2-(butan-2-ylamino)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[2-(butan-2-ylamino)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 46151850) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is N-[2-(butan-2-ylamino)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(butan-2-ylamino)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID46151850
Molecular FormulaC23H33N3O5
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC NameN-[2-(butan-2-ylamino)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCC(C)NC(=O)C(NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C23H33N3O5/c1-5-15(4)24-22(28)20(16-8-10-26(11-9-16)23(29)14(2)3)25-21(27)17-6-7-18-19(12-17)31-13-30-18/h6-7,12,14-16,20H,5,8-11,13H2,1-4H3,(H,24,28)(H,25,27)
InChIKeyTXEDQACFTMKHSS-UHFFFAOYSA-N
XLogP2.32
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198603
N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198599
N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93200458
N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198620
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198623
N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 42840370
N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(butan-2-ylamino)-2-oxoethyl]-4-methoxybenzamide
CID 46019523
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198583
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
4-[(1R)-1-(1,3-benzodioxole-5-carbonylamino)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-N-(3-chlorophenyl)piperidine-1-carboxamide
CID 93200361
N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46151859
N-[(1S)-1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198559

Frequently Asked Questions

What is the IUPAC name of N-[2-(butan-2-ylamino)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(butan-2-ylamino)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 46151850) is N-[2-(butan-2-ylamino)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(butan-2-ylamino)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(butan-2-ylamino)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is CCC(C)NC(=O)C(NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)C(C)C)CC1.
What is the InChIKey of N-[2-(butan-2-ylamino)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is TXEDQACFTMKHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O5/c1-5-15(4)24-22(28)20(16-8-10-26(11-9-16)23(29)14(2)3)25-21(27)17-6-7-18-19(12-17)31-13-30-18/h6-7,12,14-16,20H,5,8-11,13H2,1-4H3,(H,24,28)(H,25,27).
What are the key properties of N-[2-(butan-2-ylamino)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(butan-2-ylamino)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 431.53 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(butan-2-ylamino)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46151850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).