N-[4-chloro-3-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]phenyl]butanamide

C21H26ClN3O2 — CID 54830975

IUPACN-[4-chloro-3-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NCC(=O)Nc2c(C)cc(C)cc2C)c1
InChIInChI=1S/C21H26ClN3O2/c1-5-6-19(26)24-16-7-8-17(22)18(11-16)23-12-20(27)25-21-14(3)9-13(2)10-15(21)4/h7-11,23H,5-6,12H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyBKVMZNGDYNSHNU-UHFFFAOYSA-N
MW387.91 g/mol
LogP5.05
Rot. Bonds7

About N-[4-chloro-3-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]phenyl]butanamide

N-[4-chloro-3-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]phenyl]butanamide (PubChem CID 54830975) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is N-[4-chloro-3-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-chloro-3-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]phenyl]butanamide
PubChem CID54830975
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC NameN-[4-chloro-3-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NCC(=O)Nc2c(C)cc(C)cc2C)c1
InChIInChI=1S/C21H26ClN3O2/c1-5-6-19(26)24-16-7-8-17(22)18(11-16)23-12-20(27)25-21-14(3)9-13(2)10-15(21)4/h7-11,23H,5-6,12H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyBKVMZNGDYNSHNU-UHFFFAOYSA-N
XLogP5.05
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.91
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-chloro-3-[[2-(2,4-dimethylanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54831351
4-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-methylbenzamide
CID 54831238
N-[3-[[2-(2-bromoanilino)-2-oxoethyl]amino]-4-chlorophenyl]butanamide
CID 54831415
N-[3-[[2-(4-acetamidoanilino)acetyl]amino]-4-chlorophenyl]butanamide
CID 54809248
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-[4-chloro-3-[[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]amino]phenyl]butanamide
CID 112800272
N-[4-[[2-(2-chloroanilino)acetyl]amino]phenyl]butanamide
CID 54810199
N-[3-[[2-(2,4,5-trichloroanilino)acetyl]amino]phenyl]butanamide
CID 54816397
N-[4-chloro-3-[[2-(3-methoxypropylamino)-2-oxoethyl]amino]phenyl]butanamide
CID 54831420
N-[4-chloro-3-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]phenyl]butanamide
CID 54831228
N-[4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]phenyl]-3-methylbutanamide
CID 54831817

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]phenyl]butanamide?
The IUPAC name of N-[4-chloro-3-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]phenyl]butanamide (CID 54830975) is N-[4-chloro-3-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]phenyl]butanamide.
What is the SMILES notation for N-[4-chloro-3-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]phenyl]butanamide?
The canonical SMILES for N-[4-chloro-3-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]phenyl]butanamide is CCCC(=O)Nc1ccc(Cl)c(NCC(=O)Nc2c(C)cc(C)cc2C)c1.
What is the InChIKey of N-[4-chloro-3-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]phenyl]butanamide?
The InChIKey is BKVMZNGDYNSHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-5-6-19(26)24-16-7-8-17(22)18(11-16)23-12-20(27)25-21-14(3)9-13(2)10-15(21)4/h7-11,23H,5-6,12H2,1-4H3,(H,24,26)(H,25,27).
What are the key properties of N-[4-chloro-3-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]phenyl]butanamide?
N-[4-chloro-3-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]phenyl]butanamide has a molecular weight of 387.91 g/mol, XLogP of 5.05, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]phenyl]butanamide is sourced from PubChem (CID 54830975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).