N-[2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide

C27H31N3O5 — CID 42840381

IUPACN-[2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESC=CCNC(=O)C(NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C27H31N3O5/c1-2-14-28-27(33)25(29-26(32)21-9-10-22-23(17-21)35-18-34-22)20-12-15-30(16-13-20)24(31)11-8-19-6-4-3-5-7-19/h2-7,9-10,17,20,25H,1,8,11-16,18H2,(H,28,33)(H,29,32)
InChIKeyZDZBSKMDUQBXNJ-UHFFFAOYSA-N
MW477.56 g/mol
LogP2.69
Rot. Bonds9

About N-[2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 42840381) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is N-[2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID42840381
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC NameN-[2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESC=CCNC(=O)C(NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C27H31N3O5/c1-2-14-28-27(33)25(29-26(32)21-9-10-22-23(17-21)35-18-34-22)20-12-15-30(16-13-20)24(31)11-8-19-6-4-3-5-7-19/h2-7,9-10,17,20,25H,1,8,11-16,18H2,(H,28,33)(H,29,32)
InChIKeyZDZBSKMDUQBXNJ-UHFFFAOYSA-N
XLogP2.69
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(furan-2-carbonyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198696
3-methyl-N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide
CID 93198994
N-[(1R)-2-morpholin-4-yl-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198755
N-[2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide
CID 42840460
N-[(1S)-2-oxo-2-(prop-2-enylamino)-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198695
N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 42840370
N-[2-oxo-1-(1-propanoylpiperidin-4-yl)-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46019976
N-[(1S)-2-morpholin-4-yl-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198774
N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46151859
N-[(1R)-1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
CID 93199509
N-[(1R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
CID 93199519

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide (CID 42840381) is N-[2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide is C=CCNC(=O)C(NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)CCc2ccccc2)CC1.
What is the InChIKey of N-[2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZDZBSKMDUQBXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-2-14-28-27(33)25(29-26(32)21-9-10-22-23(17-21)35-18-34-22)20-12-15-30(16-13-20)24(31)11-8-19-6-4-3-5-7-19/h2-7,9-10,17,20,25H,1,8,11-16,18H2,(H,28,33)(H,29,32).
What are the key properties of N-[2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 477.56 g/mol, XLogP of 2.69, 9 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-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42840381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).