N-[(E)-1-(4-chlorophenyl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

C23H25ClN2O2 — CID 2302588

IUPACN-[(E)-1-(4-chlorophenyl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C/c2ccc(Cl)cc2)C(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C23H25ClN2O2/c1-16-3-7-19(8-4-16)22(27)25-21(15-18-5-9-20(24)10-6-18)23(28)26-13-11-17(2)12-14-26/h3-10,15,17H,11-14H2,1-2H3,(H,25,27)/b21-15+
InChIKeyBOSXHNXWTFLXBP-RCCKNPSSSA-N
MW396.92 g/mol
LogP4.68
Rot. Bonds4

About N-[(E)-1-(4-chlorophenyl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

N-[(E)-1-(4-chlorophenyl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 2302588) has the molecular formula C23H25ClN2O2 and a molecular weight of 396.92 g/mol. Its IUPAC name is N-[(E)-1-(4-chlorophenyl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-1-(4-chlorophenyl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
PubChem CID2302588
Molecular FormulaC23H25ClN2O2
Molecular Weight396.92 g/mol
Exact Mass396.16
IUPAC NameN-[(E)-1-(4-chlorophenyl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C/c2ccc(Cl)cc2)C(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C23H25ClN2O2/c1-16-3-7-19(8-4-16)22(27)25-21(15-18-5-9-20(24)10-6-18)23(28)26-13-11-17(2)12-14-26/h3-10,15,17H,11-14H2,1-2H3,(H,25,27)/b21-15+
InChIKeyBOSXHNXWTFLXBP-RCCKNPSSSA-N
XLogP4.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[3-(4-methylpiperidin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1015750
N-[3-(4-methylpiperidin-1-yl)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 680553
4-chloro-N-[(Z)-1-(furan-2-yl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 2302592
N-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 6385621
N-[1-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 1354733
N-[(Z)-1-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 2100669
(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoate
CID 2059163
(Z)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoate
CID 6014545
N-[(Z)-1-(4-chlorophenyl)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 2100668
N-[(E)-1-(4-chlorophenyl)-3-(methylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2188593
N-[1-(4-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 1324039
N-[1-(4-chlorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 3104315

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-chlorophenyl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(E)-1-(4-chlorophenyl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (CID 2302588) is N-[(E)-1-(4-chlorophenyl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(E)-1-(4-chlorophenyl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(E)-1-(4-chlorophenyl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(=C/c2ccc(Cl)cc2)C(=O)N2CCC(C)CC2)cc1.
What is the InChIKey of N-[(E)-1-(4-chlorophenyl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is BOSXHNXWTFLXBP-RCCKNPSSSA-N. The full InChI is InChI=1S/C23H25ClN2O2/c1-16-3-7-19(8-4-16)22(27)25-21(15-18-5-9-20(24)10-6-18)23(28)26-13-11-17(2)12-14-26/h3-10,15,17H,11-14H2,1-2H3,(H,25,27)/b21-15+.
What are the key properties of N-[(E)-1-(4-chlorophenyl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
N-[(E)-1-(4-chlorophenyl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 396.92 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-chlorophenyl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 2302588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).