N-[2-methyl-3-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]propanamide

C18H18Cl3N3O2 — CID 54844752

IUPACN-[2-methyl-3-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(NCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)c1C
InChIInChI=1S/C18H18Cl3N3O2/c1-3-17(25)23-15-6-4-5-14(10(15)2)22-9-18(26)24-16-8-12(20)11(19)7-13(16)21/h4-8,22H,3,9H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyUZCBAOFURRINHA-UHFFFAOYSA-N
MW414.72 g/mol
LogP5.35
Rot. Bonds6

About N-[2-methyl-3-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]propanamide

N-[2-methyl-3-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]propanamide (PubChem CID 54844752) has the molecular formula C18H18Cl3N3O2 and a molecular weight of 414.72 g/mol. Its IUPAC name is N-[2-methyl-3-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]propanamide.

Molecular Properties

Compound NameN-[2-methyl-3-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]propanamide
PubChem CID54844752
Molecular FormulaC18H18Cl3N3O2
Molecular Weight414.72 g/mol
Exact Mass413.05
IUPAC NameN-[2-methyl-3-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(NCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)c1C
InChIInChI=1S/C18H18Cl3N3O2/c1-3-17(25)23-15-6-4-5-14(10(15)2)22-9-18(26)24-16-8-12(20)11(19)7-13(16)21/h4-8,22H,3,9H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyUZCBAOFURRINHA-UHFFFAOYSA-N
XLogP5.35
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 ≤ 55.35
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-[3-[[2-(3-chloro-2-methylanilino)acetyl]amino]-2-methylphenyl]propanamide
CID 54814911
N-[2-methyl-3-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]cyclopropanecarboxamide
CID 54844663
N-[3-[[2-(2-chloroanilino)acetyl]amino]-2-methylphenyl]propanamide
CID 54810419
N-[3-[[2-(3-acetamidoanilino)-2-oxoethyl]amino]-2-methylphenyl]propanamide
CID 54844990
N-[3-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-methylphenyl]propanamide
CID 38773209
N-[4-[[2-(3-chloro-2-methylanilino)acetyl]amino]phenyl]propanamide
CID 54815126
2-(3-acetamidoanilino)-N-(2,4,5-trichlorophenyl)acetamide
CID 54831443
N-[3-[[2-(2-ethoxyanilino)-2-oxoethyl]amino]-2-methylphenyl]propanamide
CID 38773224
N-[2-methyl-3-[[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]phenyl]propanamide
CID 47077586
N-[3-[[2-(dipropylamino)-2-oxoethyl]amino]-2-methylphenyl]propanamide
CID 32974983
N-(3-chloro-2-methylphenyl)-2-(2,3-dichloroanilino)acetamide
CID 33162844
N-ethyl-3-[[2-[2-methyl-3-(propanoylamino)anilino]acetyl]amino]benzamide
CID 34078183

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]propanamide?
The IUPAC name of N-[2-methyl-3-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]propanamide (CID 54844752) is N-[2-methyl-3-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]propanamide.
What is the SMILES notation for N-[2-methyl-3-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]propanamide?
The canonical SMILES for N-[2-methyl-3-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]propanamide is CCC(=O)Nc1cccc(NCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)c1C.
What is the InChIKey of N-[2-methyl-3-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]propanamide?
The InChIKey is UZCBAOFURRINHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl3N3O2/c1-3-17(25)23-15-6-4-5-14(10(15)2)22-9-18(26)24-16-8-12(20)11(19)7-13(16)21/h4-8,22H,3,9H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N-[2-methyl-3-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]propanamide?
N-[2-methyl-3-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]propanamide has a molecular weight of 414.72 g/mol, XLogP of 5.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]propanamide is sourced from PubChem (CID 54844752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).