N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide

C20H27N3O3 — CID 42840419

IUPACN-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide
SMILESC=CCNC(=O)C(NC(=O)c1cccc(C)c1)C1CCN(C(C)=O)CC1
InChIInChI=1S/C20H27N3O3/c1-4-10-21-20(26)18(16-8-11-23(12-9-16)15(3)24)22-19(25)17-7-5-6-14(2)13-17/h4-7,13,16,18H,1,8-12H2,2-3H3,(H,21,26)(H,22,25)
InChIKeyNKMKLDSFMMFOHR-UHFFFAOYSA-N
MW357.45 g/mol
LogP1.65
Rot. Bonds6

About N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide

N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide (PubChem CID 42840419) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide
PubChem CID42840419
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC NameN-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide
SMILESC=CCNC(=O)C(NC(=O)c1cccc(C)c1)C1CCN(C(C)=O)CC1
InChIInChI=1S/C20H27N3O3/c1-4-10-21-20(26)18(16-8-11-23(12-9-16)15(3)24)22-19(25)17-7-5-6-14(2)13-17/h4-7,13,16,18H,1,8-12H2,2-3H3,(H,21,26)(H,22,25)
InChIKeyNKMKLDSFMMFOHR-UHFFFAOYSA-N
XLogP1.65
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.65
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

3-methyl-N-[1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
CID 42840420
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
3-methyl-N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide
CID 93198994
N-[(1R)-1-[1-(2-methoxybenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide
CID 93199019
N-[(1R)-1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
CID 93199509
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
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
4-methoxy-N-[(1S)-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
CID 93197718
N-[(1S)-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(propylamino)ethyl]-3-methylbenzamide
CID 93198983

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide?
The IUPAC name of N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide (CID 42840419) is N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide?
The canonical SMILES for N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide is C=CCNC(=O)C(NC(=O)c1cccc(C)c1)C1CCN(C(C)=O)CC1.
What is the InChIKey of N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide?
The InChIKey is NKMKLDSFMMFOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-4-10-21-20(26)18(16-8-11-23(12-9-16)15(3)24)22-19(25)17-7-5-6-14(2)13-17/h4-7,13,16,18H,1,8-12H2,2-3H3,(H,21,26)(H,22,25).
What are the key properties of N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide?
N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide has a molecular weight of 357.45 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide is sourced from PubChem (CID 42840419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).