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

C19H18Cl3N3O2 — CID 54844663

IUPACN-[2-methyl-3-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]cyclopropanecarboxamide
SMILESCc1c(NCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cccc1NC(=O)C1CC1
InChIInChI=1S/C19H18Cl3N3O2/c1-10-15(3-2-4-16(10)25-19(27)11-5-6-11)23-9-18(26)24-17-8-13(21)12(20)7-14(17)22/h2-4,7-8,11,23H,5-6,9H2,1H3,(H,24,26)(H,25,27)
InChIKeyBKETZLBILVJFPJ-UHFFFAOYSA-N
MW426.73 g/mol
LogP5.35
Rot. Bonds6

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

N-[2-methyl-3-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]cyclopropanecarboxamide (PubChem CID 54844663) has the molecular formula C19H18Cl3N3O2 and a molecular weight of 426.73 g/mol. Its IUPAC name is N-[2-methyl-3-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-methyl-3-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]cyclopropanecarboxamide
PubChem CID54844663
Molecular FormulaC19H18Cl3N3O2
Molecular Weight426.73 g/mol
Exact Mass425.05
IUPAC NameN-[2-methyl-3-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]cyclopropanecarboxamide
SMILESCc1c(NCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cccc1NC(=O)C1CC1
InChIInChI=1S/C19H18Cl3N3O2/c1-10-15(3-2-4-16(10)25-19(27)11-5-6-11)23-9-18(26)24-17-8-13(21)12(20)7-14(17)22/h2-4,7-8,11,23H,5-6,9H2,1H3,(H,24,26)(H,25,27)
InChIKeyBKETZLBILVJFPJ-UHFFFAOYSA-N
XLogP5.35
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
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-(2,3-dichloroanilino)acetyl]amino]-2-methylphenyl]cyclopropanecarboxamide
CID 54815961
N-[2-methyl-3-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]propanamide
CID 54844752
N-[2-methyl-3-[[2-[4-methyl-3-(propanoylamino)anilino]-2-oxoethyl]amino]phenyl]cyclopropanecarboxamide
CID 54845201
N-[3-[[2-(4-iodoanilino)-2-oxoethyl]amino]-2-methylphenyl]cyclopropanecarboxamide
CID 54844717
N-[3-[[2-(3-chloro-2-methylanilino)acetyl]amino]-2-methylphenyl]propanamide
CID 54814911
3-[[2-[3-(cyclopropanecarbonylamino)-2-methylanilino]-2-oxoethyl]amino]benzamide
CID 54842558
N-[3-[[2-(2,5-dimethoxyanilino)acetyl]amino]-2-methylphenyl]cyclopropanecarboxamide
CID 54814225
N-[3-[[2-[3-(cyclopropanecarbonylamino)-2-methylanilino]acetyl]amino]phenyl]benzamide
CID 54845223
N-[2-methyl-3-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]phenyl]cyclopropanecarboxamide
CID 54844978
N-[3-[[2-(2-chloroanilino)acetyl]amino]-2-methylphenyl]propanamide
CID 54810419
2-chloro-N-cyclohexyl-5-[[2-[3-(cyclopropanecarbonylamino)-2-methylanilino]-2-oxoethyl]amino]benzamide
CID 54833165
N-[2-methyl-3-[[2-oxo-2-(4-phenoxyanilino)ethyl]amino]phenyl]cyclopropanecarboxamide
CID 54844689

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-methyl-3-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]cyclopropanecarboxamide (CID 54844663) is N-[2-methyl-3-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-methyl-3-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-methyl-3-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]cyclopropanecarboxamide is Cc1c(NCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cccc1NC(=O)C1CC1.
What is the InChIKey of N-[2-methyl-3-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]cyclopropanecarboxamide?
The InChIKey is BKETZLBILVJFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3N3O2/c1-10-15(3-2-4-16(10)25-19(27)11-5-6-11)23-9-18(26)24-17-8-13(21)12(20)7-14(17)22/h2-4,7-8,11,23H,5-6,9H2,1H3,(H,24,26)(H,25,27).
What are the key properties of N-[2-methyl-3-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]cyclopropanecarboxamide?
N-[2-methyl-3-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]cyclopropanecarboxamide has a molecular weight of 426.73 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]cyclopropanecarboxamide is sourced from PubChem (CID 54844663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).