N-[2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide

C25H29N3O3 — CID 42840460

IUPACN-[2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide
SMILESC=CCNC(=O)C(NC(=O)c1ccccc1)C1CCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C25H29N3O3/c1-2-15-26-25(31)23(27-24(30)21-11-7-4-8-12-21)20-13-16-28(17-14-20)22(29)18-19-9-5-3-6-10-19/h2-12,20,23H,1,13-18H2,(H,26,31)(H,27,30)
InChIKeyZAYUCHASNCQUQT-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.57
Rot. Bonds8

About N-[2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide

N-[2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide (PubChem CID 42840460) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide.

Molecular Properties

Compound NameN-[2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide
PubChem CID42840460
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC NameN-[2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide
SMILESC=CCNC(=O)C(NC(=O)c1ccccc1)C1CCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C25H29N3O3/c1-2-15-26-25(31)23(27-24(30)21-11-7-4-8-12-21)20-13-16-28(17-14-20)22(29)18-19-9-5-3-6-10-19/h2-12,20,23H,1,13-18H2,(H,26,31)(H,27,30)
InChIKeyZAYUCHASNCQUQT-UHFFFAOYSA-N
XLogP2.57
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
N-[(1S)-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
CID 93199501
3-methyl-N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide
CID 93198994
N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
CID 46020368
4-fluoro-N-[(1R)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]-2-(propylamino)ethyl]benzamide
CID 93178750
N-[2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 42840381
N-[(1R)-2-anilino-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-4-fluorobenzamide
CID 93178690
N-[1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
CID 46020372
4-fluoro-N-[2-(2-methoxyethylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]benzamide
CID 46016071
4-fluoro-N-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
CID 42840244
N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide
CID 42840419

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide?
The IUPAC name of N-[2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide (CID 42840460) is N-[2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide.
What is the SMILES notation for N-[2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide?
The canonical SMILES for N-[2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide is C=CCNC(=O)C(NC(=O)c1ccccc1)C1CCN(C(=O)Cc2ccccc2)CC1.
What is the InChIKey of N-[2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide?
The InChIKey is ZAYUCHASNCQUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-2-15-26-25(31)23(27-24(30)21-11-7-4-8-12-21)20-13-16-28(17-14-20)22(29)18-19-9-5-3-6-10-19/h2-12,20,23H,1,13-18H2,(H,26,31)(H,27,30).
What are the key properties of N-[2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide?
N-[2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide has a molecular weight of 419.53 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide is sourced from PubChem (CID 42840460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).