2-methyl-N-[4-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]propanamide

C18H18Cl3N3O2 — CID 54830533

IUPAC2-methyl-N-[4-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]propanamide
SMILESCC(C)C(=O)Nc1ccc(NCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C18H18Cl3N3O2/c1-10(2)18(26)23-12-5-3-11(4-6-12)22-9-17(25)24-16-8-14(20)13(19)7-15(16)21/h3-8,10,22H,9H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyZGFHNKRHFXBGSQ-UHFFFAOYSA-N
MW414.72 g/mol
LogP5.29
Rot. Bonds6

About 2-methyl-N-[4-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]propanamide

2-methyl-N-[4-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]propanamide (PubChem CID 54830533) has the molecular formula C18H18Cl3N3O2 and a molecular weight of 414.72 g/mol. Its IUPAC name is 2-methyl-N-[4-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[4-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]propanamide
PubChem CID54830533
Molecular FormulaC18H18Cl3N3O2
Molecular Weight414.72 g/mol
Exact Mass413.05
IUPAC Name2-methyl-N-[4-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]propanamide
SMILESCC(C)C(=O)Nc1ccc(NCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C18H18Cl3N3O2/c1-10(2)18(26)23-12-5-3-11(4-6-12)22-9-17(25)24-16-8-14(20)13(19)7-15(16)21/h3-8,10,22H,9H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyZGFHNKRHFXBGSQ-UHFFFAOYSA-N
XLogP5.29
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.72
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[2-(2,4-dimethylanilino)-2-oxoethyl]amino]phenyl]-2-methylpropanamide
CID 54830530
N-[4-[[2-(2,5-dichloroanilino)acetyl]amino]phenyl]-2-methylpropanamide
CID 54819782
2-(3-propan-2-yloxyanilino)-N-(2,4,5-trichlorophenyl)acetamide
CID 54829901
N-[4-[(2-anilino-2-oxoethyl)amino]phenyl]-2-methylpropanamide
CID 54830466
N-[3-[[2-(4-acetamidoanilino)acetyl]amino]phenyl]-2-methylpropanamide
CID 54809331
N-[4-[[2-(2-bromoanilino)-2-oxoethyl]amino]phenyl]-2-methylpropanamide
CID 54830564
2-(3-acetamidoanilino)-N-(2,4,5-trichlorophenyl)acetamide
CID 54831443
N-[4-(2-methylpropoxy)phenyl]-2-(2,4,5-trichloroanilino)acetamide
CID 54816614
4-methyl-3-oxo-N-(2,4,5-trichlorophenyl)pentanamide
CID 121015861
N-(4-methoxyphenyl)-2-(2,4,5-trichloroanilino)acetamide
CID 54816512
N-[3-[[2-(3-chloroanilino)acetyl]amino]phenyl]-2-methylpropanamide
CID 54809062
2-methyl-N-[4-[[2-oxo-2-(3-propan-2-yloxyanilino)ethyl]amino]phenyl]propanamide
CID 54830568

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[4-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]propanamide (CID 54830533) is 2-methyl-N-[4-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[4-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[4-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]propanamide is CC(C)C(=O)Nc1ccc(NCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1.
What is the InChIKey of 2-methyl-N-[4-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]propanamide?
The InChIKey is ZGFHNKRHFXBGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl3N3O2/c1-10(2)18(26)23-12-5-3-11(4-6-12)22-9-17(25)24-16-8-14(20)13(19)7-15(16)21/h3-8,10,22H,9H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 2-methyl-N-[4-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]propanamide?
2-methyl-N-[4-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]propanamide has a molecular weight of 414.72 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]propanamide is sourced from PubChem (CID 54830533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).