N-[3-[(2,4-dichlorophenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

C21H16Cl2N2O3 — CID 4201110

IUPACN-[3-[(2,4-dichlorophenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)C(=Cc1ccco1)NC(=O)c1ccccc1
InChIInChI=1S/C21H16Cl2N2O3/c22-16-9-8-15(18(23)11-16)13-24-21(27)19(12-17-7-4-10-28-17)25-20(26)14-5-2-1-3-6-14/h1-12H,13H2,(H,24,27)(H,25,26)
InChIKeyAJPCEZOZFRPIQC-UHFFFAOYSA-N
MW415.28 g/mol
LogP4.67
Rot. Bonds6

About N-[3-[(2,4-dichlorophenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[3-[(2,4-dichlorophenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 4201110) has the molecular formula C21H16Cl2N2O3 and a molecular weight of 415.28 g/mol. Its IUPAC name is N-[3-[(2,4-dichlorophenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(2,4-dichlorophenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID4201110
Molecular FormulaC21H16Cl2N2O3
Molecular Weight415.28 g/mol
Exact Mass414.05
IUPAC NameN-[3-[(2,4-dichlorophenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)C(=Cc1ccco1)NC(=O)c1ccccc1
InChIInChI=1S/C21H16Cl2N2O3/c22-16-9-8-15(18(23)11-16)13-24-21(27)19(12-17-7-4-10-28-17)25-20(26)14-5-2-1-3-6-14/h1-12H,13H2,(H,24,27)(H,25,26)
InChIKeyAJPCEZOZFRPIQC-UHFFFAOYSA-N
XLogP4.67
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(4-chlorophenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 4521478
N-[3-[(2,4-dimethoxyphenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 103599492
N-[(E)-1-[5-(2,4-dichlorophenyl)furan-2-yl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 5442663
N-[(Z)-3-(4-chloroanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 86942191
N-[1-(furan-2-yl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3092968
3-[[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]methyl]-N-methylbenzamide
CID 86942349
N-[3-[[3-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-2-hydroxypropyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 3821366
N-[(Z)-1-(furan-2-yl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methylamino]-3-oxoprop-1-en-2-yl]benzamide
CID 86942587
N-[(Z)-1-(furan-2-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]benzamide
CID 5305148
(E)-2-[(4-chlorobenzoyl)amino]-3-(furan-2-yl)prop-2-enoic acid
CID 7137594
N-[1-(furan-2-yl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
CID 675144
N-[(E)-1-(furan-2-yl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2063946

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,4-dichlorophenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[3-[(2,4-dichlorophenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 4201110) is N-[3-[(2,4-dichlorophenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-[(2,4-dichlorophenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-[(2,4-dichlorophenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is O=C(NCc1ccc(Cl)cc1Cl)C(=Cc1ccco1)NC(=O)c1ccccc1.
What is the InChIKey of N-[3-[(2,4-dichlorophenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is AJPCEZOZFRPIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O3/c22-16-9-8-15(18(23)11-16)13-24-21(27)19(12-17-7-4-10-28-17)25-20(26)14-5-2-1-3-6-14/h1-12H,13H2,(H,24,27)(H,25,26).
What are the key properties of N-[3-[(2,4-dichlorophenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
N-[3-[(2,4-dichlorophenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 415.28 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,4-dichlorophenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 4201110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).