N-[2-[[N-[(2,4-dichlorophenyl)methyl]-4-methylanilino]methyl]-4-methyl-2-(2-oxoethyl)pent-4-enyl]formamide

C24H28Cl2N2O2 — CID 142078683

IUPACN-[2-[[N-[(2,4-dichlorophenyl)methyl]-4-methylanilino]methyl]-4-methyl-2-(2-oxoethyl)pent-4-enyl]formamide
SMILESC=C(C)CC(CC=O)(CNC=O)CN(Cc1ccc(Cl)cc1Cl)c1ccc(C)cc1
InChIInChI=1S/C24H28Cl2N2O2/c1-18(2)13-24(10-11-29,15-27-17-30)16-28(22-8-4-19(3)5-9-22)14-20-6-7-21(25)12-23(20)26/h4-9,11-12,17H,1,10,13-16H2,2-3H3,(H,27,30)
InChIKeyOEAHWEBVSQBCAL-UHFFFAOYSA-N
MW447.41 g/mol
LogP5.60
Rot. Bonds12

About N-[2-[[N-[(2,4-dichlorophenyl)methyl]-4-methylanilino]methyl]-4-methyl-2-(2-oxoethyl)pent-4-enyl]formamide

N-[2-[[N-[(2,4-dichlorophenyl)methyl]-4-methylanilino]methyl]-4-methyl-2-(2-oxoethyl)pent-4-enyl]formamide (PubChem CID 142078683) has the molecular formula C24H28Cl2N2O2 and a molecular weight of 447.41 g/mol. Its IUPAC name is N-[2-[[N-[(2,4-dichlorophenyl)methyl]-4-methylanilino]methyl]-4-methyl-2-(2-oxoethyl)pent-4-enyl]formamide.

Molecular Properties

Compound NameN-[2-[[N-[(2,4-dichlorophenyl)methyl]-4-methylanilino]methyl]-4-methyl-2-(2-oxoethyl)pent-4-enyl]formamide
PubChem CID142078683
Molecular FormulaC24H28Cl2N2O2
Molecular Weight447.41 g/mol
Exact Mass446.15
IUPAC NameN-[2-[[N-[(2,4-dichlorophenyl)methyl]-4-methylanilino]methyl]-4-methyl-2-(2-oxoethyl)pent-4-enyl]formamide
SMILESC=C(C)CC(CC=O)(CNC=O)CN(Cc1ccc(Cl)cc1Cl)c1ccc(C)cc1
InChIInChI=1S/C24H28Cl2N2O2/c1-18(2)13-24(10-11-29,15-27-17-30)16-28(22-8-4-19(3)5-9-22)14-20-6-7-21(25)12-23(20)26/h4-9,11-12,17H,1,10,13-16H2,2-3H3,(H,27,30)
InChIKeyOEAHWEBVSQBCAL-UHFFFAOYSA-N
XLogP5.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.41
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)-2-(2-methylprop-2-enyl)-N'-[(E)-prop-1-enyl]-2-prop-2-enylpropane-1,3-diamine
CID 142078790
3-[[(2,4-dichlorophenyl)methyl-(methylcarbamoyl)amino]methyl]-3-(4-methylphenyl)-5-oxopentanoic acid
CID 142078805
N-[(2,4-dichlorophenyl)methyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 3597205
2-(2,4-dichlorophenyl)-N-(4-methylphenyl)acetamide
CID 2712173
3-[N-[(2,4-dichlorophenyl)methyl]anilino]propanoic acid
CID 60839245
3-(2,4-dichlorophenyl)propanal;ethane
CID 143735610
2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-prop-2-enylacetamide
CID 2301025
N-[(2,4-dichlorophenyl)methyl]-N-methylacetamide
CID 19862165
2-(N-acetyl-4-methylanilino)-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 113167737
N-[(2,4-dichlorophenyl)methyl]-N,2-dimethyl-2-(methylamino)propanamide
CID 62847986
N-[(2,4-dichlorophenyl)methyl]-2,2-dimethylpropanehydrazide
CID 178067840
(E)-N-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 7927939

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[(2,4-dichlorophenyl)methyl]-4-methylanilino]methyl]-4-methyl-2-(2-oxoethyl)pent-4-enyl]formamide?
The IUPAC name of N-[2-[[N-[(2,4-dichlorophenyl)methyl]-4-methylanilino]methyl]-4-methyl-2-(2-oxoethyl)pent-4-enyl]formamide (CID 142078683) is N-[2-[[N-[(2,4-dichlorophenyl)methyl]-4-methylanilino]methyl]-4-methyl-2-(2-oxoethyl)pent-4-enyl]formamide.
What is the SMILES notation for N-[2-[[N-[(2,4-dichlorophenyl)methyl]-4-methylanilino]methyl]-4-methyl-2-(2-oxoethyl)pent-4-enyl]formamide?
The canonical SMILES for N-[2-[[N-[(2,4-dichlorophenyl)methyl]-4-methylanilino]methyl]-4-methyl-2-(2-oxoethyl)pent-4-enyl]formamide is C=C(C)CC(CC=O)(CNC=O)CN(Cc1ccc(Cl)cc1Cl)c1ccc(C)cc1.
What is the InChIKey of N-[2-[[N-[(2,4-dichlorophenyl)methyl]-4-methylanilino]methyl]-4-methyl-2-(2-oxoethyl)pent-4-enyl]formamide?
The InChIKey is OEAHWEBVSQBCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N2O2/c1-18(2)13-24(10-11-29,15-27-17-30)16-28(22-8-4-19(3)5-9-22)14-20-6-7-21(25)12-23(20)26/h4-9,11-12,17H,1,10,13-16H2,2-3H3,(H,27,30).
What are the key properties of N-[2-[[N-[(2,4-dichlorophenyl)methyl]-4-methylanilino]methyl]-4-methyl-2-(2-oxoethyl)pent-4-enyl]formamide?
N-[2-[[N-[(2,4-dichlorophenyl)methyl]-4-methylanilino]methyl]-4-methyl-2-(2-oxoethyl)pent-4-enyl]formamide has a molecular weight of 447.41 g/mol, XLogP of 5.60, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[(2,4-dichlorophenyl)methyl]-4-methylanilino]methyl]-4-methyl-2-(2-oxoethyl)pent-4-enyl]formamide is sourced from PubChem (CID 142078683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).