4-chloro-N-[(E)-3-(4-ethylpiperidin-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

C21H23ClN2O3 — CID 143030474

IUPAC4-chloro-N-[(E)-3-(4-ethylpiperidin-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCC1CCN(C(=O)/C(=C\c2ccco2)NC(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H23ClN2O3/c1-2-15-9-11-24(12-10-15)21(26)19(14-18-4-3-13-27-18)23-20(25)16-5-7-17(22)8-6-16/h3-8,13-15H,2,9-12H2,1H3,(H,23,25)/b19-14+
InChIKeyMGXLNFKOFDULJH-XMHGGMMESA-N
MW386.88 g/mol
LogP4.35
Rot. Bonds5

About 4-chloro-N-[(E)-3-(4-ethylpiperidin-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

4-chloro-N-[(E)-3-(4-ethylpiperidin-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 143030474) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 4-chloro-N-[(E)-3-(4-ethylpiperidin-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(E)-3-(4-ethylpiperidin-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID143030474
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name4-chloro-N-[(E)-3-(4-ethylpiperidin-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCC1CCN(C(=O)/C(=C\c2ccco2)NC(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H23ClN2O3/c1-2-15-9-11-24(12-10-15)21(26)19(14-18-4-3-13-27-18)23-20(25)16-5-7-17(22)8-6-16/h3-8,13-15H,2,9-12H2,1H3,(H,23,25)/b19-14+
InChIKeyMGXLNFKOFDULJH-XMHGGMMESA-N
XLogP4.35
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(Z)-1-(furan-2-yl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 2302592
(E)-2-[(4-chlorobenzoyl)amino]-3-(furan-2-yl)prop-2-enoic acid
CID 7137594
N-[1-(furan-2-yl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide
CID 820382
N-[(E)-1-(furan-2-yl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide
CID 5409301
N-[(Z)-1-(furan-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 6946856
4-chloro-N-[3-(diethylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 3708482
N-[(Z)-3-(3,5-dimethylpiperidin-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 6526397
N-[(Z)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 6575923
N-[(E)-1-(furan-2-yl)-3-(3-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 6021081
N-[3-(2-ethylpiperidin-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 4098297
4-chloro-N-[(Z)-3-(cyclohexylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 5437782
N-[(Z)-3-(azepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide
CID 45069037

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(E)-3-(4-ethylpiperidin-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(E)-3-(4-ethylpiperidin-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 143030474) is 4-chloro-N-[(E)-3-(4-ethylpiperidin-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(E)-3-(4-ethylpiperidin-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(E)-3-(4-ethylpiperidin-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is CCC1CCN(C(=O)/C(=C\c2ccco2)NC(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-chloro-N-[(E)-3-(4-ethylpiperidin-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is MGXLNFKOFDULJH-XMHGGMMESA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-2-15-9-11-24(12-10-15)21(26)19(14-18-4-3-13-27-18)23-20(25)16-5-7-17(22)8-6-16/h3-8,13-15H,2,9-12H2,1H3,(H,23,25)/b19-14+.
What are the key properties of 4-chloro-N-[(E)-3-(4-ethylpiperidin-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
4-chloro-N-[(E)-3-(4-ethylpiperidin-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 386.88 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-3-(4-ethylpiperidin-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 143030474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).