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

C22H31N3O3 — CID 93199509

IUPACN-[(1R)-1-[1-(3-methylbutanoyl)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)CC1
InChIInChI=1S/C22H31N3O3/c1-4-12-23-22(28)20(24-21(27)18-8-6-5-7-9-18)17-10-13-25(14-11-17)19(26)15-16(2)3/h4-9,16-17,20H,1,10-15H2,2-3H3,(H,23,28)(H,24,27)/t20-/m1/s1
InChIKeyNUPVOQUDPKGROO-HXUWFJFHSA-N
MW385.51 g/mol
LogP2.37
Rot. Bonds8

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

N-[(1R)-1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide (PubChem CID 93199509) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-[(1R)-1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
PubChem CID93199509
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC NameN-[(1R)-1-[1-(3-methylbutanoyl)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)CC1
InChIInChI=1S/C22H31N3O3/c1-4-12-23-22(28)20(24-21(27)18-8-6-5-7-9-18)17-10-13-25(14-11-17)19(26)15-16(2)3/h4-9,16-17,20H,1,10-15H2,2-3H3,(H,23,28)(H,24,27)/t20-/m1/s1
InChIKeyNUPVOQUDPKGROO-HXUWFJFHSA-N
XLogP2.37
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.37
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-[(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
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
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
4-methyl-N-[1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]benzamide
CID 46020427
N-[(1R)-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]benzamide
CID 93199280
2-methyl-N-[1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]benzamide
CID 46019107

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide?
The IUPAC name of N-[(1R)-1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide (CID 93199509) is N-[(1R)-1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide.
What is the SMILES notation for N-[(1R)-1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide?
The canonical SMILES for N-[(1R)-1-[1-(3-methylbutanoyl)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)CC1.
What is the InChIKey of N-[(1R)-1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide?
The InChIKey is NUPVOQUDPKGROO-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-4-12-23-22(28)20(24-21(27)18-8-6-5-7-9-18)17-10-13-25(14-11-17)19(26)15-16(2)3/h4-9,16-17,20H,1,10-15H2,2-3H3,(H,23,28)(H,24,27)/t20-/m1/s1.
What are the key properties of N-[(1R)-1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide?
N-[(1R)-1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide has a molecular weight of 385.51 g/mol, XLogP of 2.37, 8 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-methylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide is sourced from PubChem (CID 93199509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).