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

C26H31N3O4 — CID 93199016

IUPACN-[(1S)-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide
SMILESC=CCNC(=O)[C@@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2cccc(OC)c2)CC1
InChIInChI=1S/C26H31N3O4/c1-4-13-27-25(31)23(28-24(30)20-8-5-7-18(2)16-20)19-11-14-29(15-12-19)26(32)21-9-6-10-22(17-21)33-3/h4-10,16-17,19,23H,1,11-15H2,2-3H3,(H,27,31)(H,28,30)/t23-/m0/s1
InChIKeyHCBFEZWZYKFJDP-QHCPKHFHSA-N
MW449.55 g/mol
LogP2.96
Rot. Bonds8

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

N-[(1S)-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide (PubChem CID 93199016) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is N-[(1S)-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide
PubChem CID93199016
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC NameN-[(1S)-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide
SMILESC=CCNC(=O)[C@@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2cccc(OC)c2)CC1
InChIInChI=1S/C26H31N3O4/c1-4-13-27-25(31)23(28-24(30)20-8-5-7-18(2)16-20)19-11-14-29(15-12-19)26(32)21-9-6-10-22(17-21)33-3/h4-10,16-17,19,23H,1,11-15H2,2-3H3,(H,27,31)(H,28,30)/t23-/m0/s1
InChIKeyHCBFEZWZYKFJDP-QHCPKHFHSA-N
XLogP2.96
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
CID 46020372
4-methoxy-N-[(1S)-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
CID 93197718
N-[(1R)-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxo-2-(propylamino)ethyl]-3-methylbenzamide
CID 93198988
N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide
CID 42840419
N-[(1R)-1-[1-(2-methoxybenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide
CID 93199019
N-[(1S)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide
CID 93199002
3-methoxy-N-[(1S)-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxo-2-(propylamino)ethyl]benzamide
CID 93198291
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-methoxybenzoyl)piperidin-4-yl]-2-morpholin-4-yl-2-oxoethyl]-3-methylbenzamide
CID 93199115
N-[1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-4-methylbenzamide
CID 46020533
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-(3-fluorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-3-methoxybenzamide
CID 93198154

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide?
The IUPAC name of N-[(1S)-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide (CID 93199016) is N-[(1S)-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[(1S)-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide?
The canonical SMILES for N-[(1S)-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide is C=CCNC(=O)[C@@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2cccc(OC)c2)CC1.
What is the InChIKey of N-[(1S)-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide?
The InChIKey is HCBFEZWZYKFJDP-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-4-13-27-25(31)23(28-24(30)20-8-5-7-18(2)16-20)19-11-14-29(15-12-19)26(32)21-9-6-10-22(17-21)33-3/h4-10,16-17,19,23H,1,11-15H2,2-3H3,(H,27,31)(H,28,30)/t23-/m0/s1.
What are the key properties of N-[(1S)-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide?
N-[(1S)-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide has a molecular weight of 449.55 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide is sourced from PubChem (CID 93199016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).