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

C27H33N3O3 — CID 93198994

IUPAC3-methyl-N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide
SMILESC=CCNC(=O)[C@@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C27H33N3O3/c1-3-16-28-27(33)25(29-26(32)23-11-7-8-20(2)19-23)22-14-17-30(18-15-22)24(31)13-12-21-9-5-4-6-10-21/h3-11,19,22,25H,1,12-18H2,2H3,(H,28,33)(H,29,32)/t25-/m0/s1
InChIKeyIUYHRILZNBRRGO-VWLOTQADSA-N
MW447.58 g/mol
LogP3.27
Rot. Bonds9

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

3-methyl-N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide (PubChem CID 93198994) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 3-methyl-N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide
PubChem CID93198994
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name3-methyl-N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide
SMILESC=CCNC(=O)[C@@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C27H33N3O3/c1-3-16-28-27(33)25(29-26(32)23-11-7-8-20(2)19-23)22-14-17-30(18-15-22)24(31)13-12-21-9-5-4-6-10-21/h3-11,19,22,25H,1,12-18H2,2H3,(H,28,33)(H,29,32)/t25-/m0/s1
InChIKeyIUYHRILZNBRRGO-VWLOTQADSA-N
XLogP3.27
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.27
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
3-methyl-N-[1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
CID 42840420
N-[2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 42840381
N-[2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide
CID 42840460
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
N-[(1S)-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide
CID 93199016
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-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-3-methylbenzamide
CID 42840409
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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide?
The IUPAC name of 3-methyl-N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide (CID 93198994) is 3-methyl-N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide.
What is the SMILES notation for 3-methyl-N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide?
The canonical SMILES for 3-methyl-N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide is C=CCNC(=O)[C@@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)CCc2ccccc2)CC1.
What is the InChIKey of 3-methyl-N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide?
The InChIKey is IUYHRILZNBRRGO-VWLOTQADSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-3-16-28-27(33)25(29-26(32)23-11-7-8-20(2)19-23)22-14-17-30(18-15-22)24(31)13-12-21-9-5-4-6-10-21/h3-11,19,22,25H,1,12-18H2,2H3,(H,28,33)(H,29,32)/t25-/m0/s1.
What are the key properties of 3-methyl-N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide?
3-methyl-N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide has a molecular weight of 447.58 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide is sourced from PubChem (CID 93198994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).