N-[3-(3,4-dimethylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

C23H22N2O3 — CID 2836098

IUPACN-[3-(3,4-dimethylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=Cc2ccco2)C(=O)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C23H22N2O3/c1-15-6-9-18(10-7-15)22(26)25-21(14-20-5-4-12-28-20)23(27)24-19-11-8-16(2)17(3)13-19/h4-14H,1-3H3,(H,24,27)(H,25,26)
InChIKeyGOODROCPCGMIJL-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.61
Rot. Bonds5

About N-[3-(3,4-dimethylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

N-[3-(3,4-dimethylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 2836098) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is N-[3-(3,4-dimethylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(3,4-dimethylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
PubChem CID2836098
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC NameN-[3-(3,4-dimethylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=Cc2ccco2)C(=O)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C23H22N2O3/c1-15-6-9-18(10-7-15)22(26)25-21(14-20-5-4-12-28-20)23(27)24-19-11-8-16(2)17(3)13-19/h4-14H,1-3H3,(H,24,27)(H,25,26)
InChIKeyGOODROCPCGMIJL-UHFFFAOYSA-N
XLogP4.61
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.61
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-[(Z)-1-(furan-2-yl)-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 40520569
N-[(E)-3-(4-chloroanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2274338
N-[(Z)-3-(dibenzofuran-3-ylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 100554363
N-[(Z)-1-(furan-2-yl)-3-(naphthalen-2-ylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 100753628
N-[(Z)-3-[1-(2,5-dimethylphenyl)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 133184251
N-[1-(furan-2-yl)-3-[4-methyl-3-(tetrazol-1-yl)anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 103599504
N-[(Z)-1-(furan-2-yl)-3-(naphthalen-1-ylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 99868613
N-[(Z)-1-(furan-2-yl)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2131809
4-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 103599554
N-[1-(furan-2-yl)-3-(4-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 828229
N-[(Z)-1-(furan-2-yl)-3-[1-(4-methylphenyl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 133210525
methyl 4-[[2-[(4-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
CID 1352169

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dimethylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[3-(3,4-dimethylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (CID 2836098) is N-[3-(3,4-dimethylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-(3,4-dimethylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-(3,4-dimethylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=Cc2ccco2)C(=O)Nc2ccc(C)c(C)c2)cc1.
What is the InChIKey of N-[3-(3,4-dimethylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is GOODROCPCGMIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-15-6-9-18(10-7-15)22(26)25-21(14-20-5-4-12-28-20)23(27)24-19-11-8-16(2)17(3)13-19/h4-14H,1-3H3,(H,24,27)(H,25,26).
What are the key properties of N-[3-(3,4-dimethylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
N-[3-(3,4-dimethylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 374.44 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dimethylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 2836098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).