N-[3-[[2-(2,4,5-trichloroanilino)acetyl]amino]phenyl]butanamide

C18H18Cl3N3O2 — CID 54816397

IUPACN-[3-[[2-(2,4,5-trichloroanilino)acetyl]amino]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(NC(=O)CNc2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C18H18Cl3N3O2/c1-2-4-17(25)23-11-5-3-6-12(7-11)24-18(26)10-22-16-9-14(20)13(19)8-15(16)21/h3,5-9,22H,2,4,10H2,1H3,(H,23,25)(H,24,26)
InChIKeyAVTQLOYZCPJUPS-UHFFFAOYSA-N
MW414.72 g/mol
LogP5.44
Rot. Bonds7

About N-[3-[[2-(2,4,5-trichloroanilino)acetyl]amino]phenyl]butanamide

N-[3-[[2-(2,4,5-trichloroanilino)acetyl]amino]phenyl]butanamide (PubChem CID 54816397) has the molecular formula C18H18Cl3N3O2 and a molecular weight of 414.72 g/mol. Its IUPAC name is N-[3-[[2-(2,4,5-trichloroanilino)acetyl]amino]phenyl]butanamide.

Molecular Properties

Compound NameN-[3-[[2-(2,4,5-trichloroanilino)acetyl]amino]phenyl]butanamide
PubChem CID54816397
Molecular FormulaC18H18Cl3N3O2
Molecular Weight414.72 g/mol
Exact Mass413.05
IUPAC NameN-[3-[[2-(2,4,5-trichloroanilino)acetyl]amino]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(NC(=O)CNc2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C18H18Cl3N3O2/c1-2-4-17(25)23-11-5-3-6-12(7-11)24-18(26)10-22-16-9-14(20)13(19)8-15(16)21/h3,5-9,22H,2,4,10H2,1H3,(H,23,25)(H,24,26)
InChIKeyAVTQLOYZCPJUPS-UHFFFAOYSA-N
XLogP5.44
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.72
LogP ≤ 55.44
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-fluorophenyl)-2-(2,4,5-trichloroanilino)acetamide
CID 29046314
N-(3-bromophenyl)-2-(2,4,5-trichloroanilino)acetamide
CID 28515380
N-(3-methoxyphenyl)-2-(2,4,5-trichloroanilino)acetamide
CID 54816701
N-[3-[[2-(2,5-dichloroanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54830652
2-(3-acetamidoanilino)-N-(2,4,5-trichlorophenyl)acetamide
CID 54831443
N-[4-chloro-3-[[2-oxo-2-(3-propan-2-yloxyanilino)ethyl]amino]phenyl]butanamide
CID 54830982
3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N,N-dimethylbenzamide
CID 54831270
N-[3-[[2-(3-chloro-2-methylanilino)acetyl]amino]phenyl]hexanamide
CID 54815058
N-[4-[[2-(2-chloroanilino)acetyl]amino]phenyl]butanamide
CID 54810199
N-[3-[[2-(2-bromoanilino)-2-oxoethyl]amino]-4-chlorophenyl]butanamide
CID 54831415
N-[3-[[2-(4-iodoanilino)acetyl]amino]phenyl]butanamide
CID 54812294
N-[3-[[2-[2-methyl-3-(propanoylamino)anilino]-2-oxoethyl]amino]phenyl]butanamide
CID 54830788

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(2,4,5-trichloroanilino)acetyl]amino]phenyl]butanamide?
The IUPAC name of N-[3-[[2-(2,4,5-trichloroanilino)acetyl]amino]phenyl]butanamide (CID 54816397) is N-[3-[[2-(2,4,5-trichloroanilino)acetyl]amino]phenyl]butanamide.
What is the SMILES notation for N-[3-[[2-(2,4,5-trichloroanilino)acetyl]amino]phenyl]butanamide?
The canonical SMILES for N-[3-[[2-(2,4,5-trichloroanilino)acetyl]amino]phenyl]butanamide is CCCC(=O)Nc1cccc(NC(=O)CNc2cc(Cl)c(Cl)cc2Cl)c1.
What is the InChIKey of N-[3-[[2-(2,4,5-trichloroanilino)acetyl]amino]phenyl]butanamide?
The InChIKey is AVTQLOYZCPJUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl3N3O2/c1-2-4-17(25)23-11-5-3-6-12(7-11)24-18(26)10-22-16-9-14(20)13(19)8-15(16)21/h3,5-9,22H,2,4,10H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-[3-[[2-(2,4,5-trichloroanilino)acetyl]amino]phenyl]butanamide?
N-[3-[[2-(2,4,5-trichloroanilino)acetyl]amino]phenyl]butanamide has a molecular weight of 414.72 g/mol, XLogP of 5.44, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(2,4,5-trichloroanilino)acetyl]amino]phenyl]butanamide is sourced from PubChem (CID 54816397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).