3-methyl-N-[1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide

C23H33N3O3 — CID 42840420

IUPAC3-methyl-N-[1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
SMILESC=CCNC(=O)C(NC(=O)c1cccc(C)c1)C1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C23H33N3O3/c1-5-11-24-23(29)21(25-22(28)19-8-6-7-17(4)15-19)18-9-12-26(13-10-18)20(27)14-16(2)3/h5-8,15-16,18,21H,1,9-14H2,2-4H3,(H,24,29)(H,25,28)
InChIKeyZQDYHHSSKQAJOY-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.68
Rot. Bonds8

About 3-methyl-N-[1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide

3-methyl-N-[1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide (PubChem CID 42840420) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 3-methyl-N-[1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
PubChem CID42840420
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name3-methyl-N-[1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
SMILESC=CCNC(=O)C(NC(=O)c1cccc(C)c1)C1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C23H33N3O3/c1-5-11-24-23(29)21(25-22(28)19-8-6-7-17(4)15-19)18-9-12-26(13-10-18)20(27)14-16(2)3/h5-8,15-16,18,21H,1,9-14H2,2-4H3,(H,24,29)(H,25,28)
InChIKeyZQDYHHSSKQAJOY-UHFFFAOYSA-N
XLogP2.68
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.68
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-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide
CID 42840419
N-[(1R)-1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
CID 93199509
3-methyl-N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide
CID 93198994
N-[(1S)-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide
CID 93199016
N-[(1S)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide
CID 93199002
N-[(1R)-1-[1-(2-methoxybenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide
CID 93199019
4-methyl-N-[1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]benzamide
CID 46020427
N-[(1R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
CID 93199519
N-[2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide
CID 42840460
2-methyl-N-[1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]benzamide
CID 46019107
3-methyl-N-[1-(3-methylbutanoyl)piperidin-4-yl]benzamide
CID 110819611
N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
CID 46020368

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide?
The IUPAC name of 3-methyl-N-[1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide (CID 42840420) is 3-methyl-N-[1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide.
What is the SMILES notation for 3-methyl-N-[1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide?
The canonical SMILES for 3-methyl-N-[1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide is C=CCNC(=O)C(NC(=O)c1cccc(C)c1)C1CCN(C(=O)CC(C)C)CC1.
What is the InChIKey of 3-methyl-N-[1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide?
The InChIKey is ZQDYHHSSKQAJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-5-11-24-23(29)21(25-22(28)19-8-6-7-17(4)15-19)18-9-12-26(13-10-18)20(27)14-16(2)3/h5-8,15-16,18,21H,1,9-14H2,2-4H3,(H,24,29)(H,25,28).
What are the key properties of 3-methyl-N-[1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide?
3-methyl-N-[1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide has a molecular weight of 399.54 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide is sourced from PubChem (CID 42840420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).