2,5-dichloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide

C20H20Cl2N2O3 — CID 108540671

IUPAC2,5-dichloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
SMILESCc1ccc(C(=O)CCC(=O)NCCNC(=O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C20H20Cl2N2O3/c1-13-2-4-14(5-3-13)18(25)8-9-19(26)23-10-11-24-20(27)16-12-15(21)6-7-17(16)22/h2-7,12H,8-11H2,1H3,(H,23,26)(H,24,27)
InChIKeyXAXAOAQZMBXPKS-UHFFFAOYSA-N
MW407.30 g/mol
LogP3.81
Rot. Bonds8

About 2,5-dichloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide

2,5-dichloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide (PubChem CID 108540671) has the molecular formula C20H20Cl2N2O3 and a molecular weight of 407.30 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2,5-dichloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
PubChem CID108540671
Molecular FormulaC20H20Cl2N2O3
Molecular Weight407.30 g/mol
Exact Mass406.09
IUPAC Name2,5-dichloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
SMILESCc1ccc(C(=O)CCC(=O)NCCNC(=O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C20H20Cl2N2O3/c1-13-2-4-14(5-3-13)18(25)8-9-19(26)23-10-11-24-20(27)16-12-15(21)6-7-17(16)22/h2-7,12H,8-11H2,1H3,(H,23,26)(H,24,27)
InChIKeyXAXAOAQZMBXPKS-UHFFFAOYSA-N
XLogP3.81
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N-[2-[(4-methylbenzoyl)amino]ethyl]benzamide
CID 108537980
2-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
CID 108539580
3-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
CID 108539491
2-fluoro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
CID 108538205
ethyl 4-[2-[(2,5-dichlorobenzoyl)amino]ethylamino]-4-oxobutanoate
CID 108573410
3-fluoro-4-methyl-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
CID 33321522
2,5-dichloro-N-[2-(methylamino)ethyl]benzamide
CID 62659102
4-chloro-N-[2-[(4-oxo-4-phenylbutanoyl)amino]ethyl]benzamide
CID 134039930
N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]pentanamide
CID 108540679
5-chloro-2-methoxy-N-[2-[3-(4-methylphenyl)propanoylamino]ethyl]benzamide
CID 108540869
2,2-dimethyl-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]propanamide
CID 108540704
2,5-dichloro-N-[2-[4-(2-methylphenoxy)butanoylamino]ethyl]benzamide
CID 108541813

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide?
The IUPAC name of 2,5-dichloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide (CID 108540671) is 2,5-dichloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide.
What is the SMILES notation for 2,5-dichloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide?
The canonical SMILES for 2,5-dichloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide is Cc1ccc(C(=O)CCC(=O)NCCNC(=O)c2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 2,5-dichloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide?
The InChIKey is XAXAOAQZMBXPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O3/c1-13-2-4-14(5-3-13)18(25)8-9-19(26)23-10-11-24-20(27)16-12-15(21)6-7-17(16)22/h2-7,12H,8-11H2,1H3,(H,23,26)(H,24,27).
What are the key properties of 2,5-dichloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide?
2,5-dichloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide has a molecular weight of 407.30 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide is sourced from PubChem (CID 108540671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).