N-[(E)-1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

C25H25ClN2O4 — CID 2131892

IUPACN-[(E)-1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCOCCCNC(=O)/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C25H25ClN2O4/c1-17-4-6-19(7-5-17)24(29)28-22(25(30)27-14-3-15-31-2)16-21-12-13-23(32-21)18-8-10-20(26)11-9-18/h4-13,16H,3,14-15H2,1-2H3,(H,27,30)(H,28,29)/b22-16+
InChIKeyXWRIHSJZZOYZJX-CJLVFECKSA-N
MW452.94 g/mol
LogP4.83
Rot. Bonds9

About N-[(E)-1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

N-[(E)-1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 2131892) has the molecular formula C25H25ClN2O4 and a molecular weight of 452.94 g/mol. Its IUPAC name is N-[(E)-1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
PubChem CID2131892
Molecular FormulaC25H25ClN2O4
Molecular Weight452.94 g/mol
Exact Mass452.15
IUPAC NameN-[(E)-1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCOCCCNC(=O)/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C25H25ClN2O4/c1-17-4-6-19(7-5-17)24(29)28-22(25(30)27-14-3-15-31-2)16-21-12-13-23(32-21)18-8-10-20(26)11-9-18/h4-13,16H,3,14-15H2,1-2H3,(H,27,30)(H,28,29)/b22-16+
InChIKeyXWRIHSJZZOYZJX-CJLVFECKSA-N
XLogP4.83
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 6034178
3-[[3-[5-(4-bromophenyl)furan-2-yl]-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium
CID 6996694
N-[1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3869883
N-[(Z)-3-(butylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 20834470
N-[1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-(2-methylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 3477617
N-[3-(3-methoxypropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
CID 3104263
4-chloro-N-[(Z)-1-[5-(4-chlorophenyl)furan-2-yl]-3-oxo-3-(1-phenylethylamino)prop-1-en-2-yl]benzamide
CID 6525173
N-[1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide
CID 3990191
N-[1-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-[3-(diethylamino)propylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 3227852
N-[(Z)-1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide
CID 33053804
N-[1-(furan-2-yl)-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2873413
N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 34318326

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(E)-1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (CID 2131892) is N-[(E)-1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(E)-1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(E)-1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is COCCCNC(=O)/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)NC(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(E)-1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is XWRIHSJZZOYZJX-CJLVFECKSA-N. The full InChI is InChI=1S/C25H25ClN2O4/c1-17-4-6-19(7-5-17)24(29)28-22(25(30)27-14-3-15-31-2)16-21-12-13-23(32-21)18-8-10-20(26)11-9-18/h4-13,16H,3,14-15H2,1-2H3,(H,27,30)(H,28,29)/b22-16+.
What are the key properties of N-[(E)-1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
N-[(E)-1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 452.94 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 2131892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).