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

C27H33N3O5 — CID 46019901

IUPACN-[2-(diethylamino)-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCN(CC)C(=O)C(NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)c2cccc(C)c2)CC1
InChIInChI=1S/C27H33N3O5/c1-4-29(5-2)27(33)24(28-25(31)20-9-10-22-23(16-20)35-17-34-22)19-11-13-30(14-12-19)26(32)21-8-6-7-18(3)15-21/h6-10,15-16,19,24H,4-5,11-14,17H2,1-3H3,(H,28,31)
InChIKeyZLUSMHYGBGXSCY-UHFFFAOYSA-N
MW479.58 g/mol
LogP3.24
Rot. Bonds7

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

N-[2-(diethylamino)-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 46019901) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-[2-(diethylamino)-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID46019901
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC NameN-[2-(diethylamino)-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCN(CC)C(=O)C(NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)c2cccc(C)c2)CC1
InChIInChI=1S/C27H33N3O5/c1-4-29(5-2)27(33)24(28-25(31)20-9-10-22-23(16-20)35-17-34-22)19-11-13-30(14-12-19)26(32)21-8-6-7-18(3)15-21/h6-10,15-16,19,24H,4-5,11-14,17H2,1-3H3,(H,28,31)
InChIKeyZLUSMHYGBGXSCY-UHFFFAOYSA-N
XLogP3.24
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(diethylamino)-2-oxoethyl]-3-methoxybenzamide
CID 93198098
N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(furan-2-ylmethylamino)-2-oxoethyl]-3-methylbenzamide
CID 46020083
N-[2-(diethylamino)-2-oxo-1-(1-propanoylpiperidin-4-yl)ethyl]-3-methylbenzamide
CID 46020048
N-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-(diethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46019895
N-[(1S)-2-(diethylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-3-methylbenzamide
CID 93198833
N-[(1R)-2-(diethylamino)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198466
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-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198603
N-[(1S)-2-(diethylamino)-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-3-methoxybenzamide
CID 93198081
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-[1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46019937
N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 46019879

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(diethylamino)-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 46019901) is N-[2-(diethylamino)-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(diethylamino)-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is CCN(CC)C(=O)C(NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)c2cccc(C)c2)CC1.
What is the InChIKey of N-[2-(diethylamino)-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZLUSMHYGBGXSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-4-29(5-2)27(33)24(28-25(31)20-9-10-22-23(16-20)35-17-34-22)19-11-13-30(14-12-19)26(32)21-8-6-7-18(3)15-21/h6-10,15-16,19,24H,4-5,11-14,17H2,1-3H3,(H,28,31).
What are the key properties of N-[2-(diethylamino)-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(diethylamino)-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 479.58 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46019901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).