N-[(1R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide

C23H33N3O3 — CID 93199519

IUPACN-[(1R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
SMILESC=CCNC(=O)[C@H](NC(=O)c1ccccc1)C1CCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C23H33N3O3/c1-5-13-24-22(29)20(25-21(28)18-9-7-6-8-10-18)17-11-14-26(15-12-17)19(27)16-23(2,3)4/h5-10,17,20H,1,11-16H2,2-4H3,(H,24,29)(H,25,28)/t20-/m1/s1
InChIKeyPXNZUOCPJDTTAP-HXUWFJFHSA-N
MW399.54 g/mol
LogP2.76
Rot. Bonds7

About N-[(1R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide

N-[(1R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide (PubChem CID 93199519) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-[(1R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
PubChem CID93199519
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC NameN-[(1R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
SMILESC=CCNC(=O)[C@H](NC(=O)c1ccccc1)C1CCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C23H33N3O3/c1-5-13-24-22(29)20(25-21(28)18-9-7-6-8-10-18)17-11-14-26(15-12-17)19(27)16-23(2,3)4/h5-10,17,20H,1,11-16H2,2-4H3,(H,24,29)(H,25,28)/t20-/m1/s1
InChIKeyPXNZUOCPJDTTAP-HXUWFJFHSA-N
XLogP2.76
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.76
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-[2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide
CID 42840460
N-[2-(cyclopropylamino)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxoethyl]benzamide
CID 42682685
N-[(1S)-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
CID 93199501
N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
CID 46020368
N-[1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
CID 46020372
3-methyl-N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide
CID 93198994
N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide
CID 42840419
3-methyl-N-[1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
CID 42840420
4-fluoro-N-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
CID 42840244
N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-2-methylbenzamide
CID 46019124
N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 93199807

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide?
The IUPAC name of N-[(1R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide (CID 93199519) is N-[(1R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide.
What is the SMILES notation for N-[(1R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide?
The canonical SMILES for N-[(1R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide is C=CCNC(=O)[C@H](NC(=O)c1ccccc1)C1CCN(C(=O)CC(C)(C)C)CC1.
What is the InChIKey of N-[(1R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide?
The InChIKey is PXNZUOCPJDTTAP-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-5-13-24-22(29)20(25-21(28)18-9-7-6-8-10-18)17-11-14-26(15-12-17)19(27)16-23(2,3)4/h5-10,17,20H,1,11-16H2,2-4H3,(H,24,29)(H,25,28)/t20-/m1/s1.
What are the key properties of N-[(1R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide?
N-[(1R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide has a molecular weight of 399.54 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide is sourced from PubChem (CID 93199519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).