N-[4-chloro-3-[[2-oxo-2-(3-propan-2-yloxyanilino)ethyl]amino]phenyl]butanamide

C21H26ClN3O3 — CID 54830982

IUPACN-[4-chloro-3-[[2-oxo-2-(3-propan-2-yloxyanilino)ethyl]amino]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NCC(=O)Nc2cccc(OC(C)C)c2)c1
InChIInChI=1S/C21H26ClN3O3/c1-4-6-20(26)24-16-9-10-18(22)19(12-16)23-13-21(27)25-15-7-5-8-17(11-15)28-14(2)3/h5,7-12,14,23H,4,6,13H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyUKEJILQZWYRHLX-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.92
Rot. Bonds9

About N-[4-chloro-3-[[2-oxo-2-(3-propan-2-yloxyanilino)ethyl]amino]phenyl]butanamide

N-[4-chloro-3-[[2-oxo-2-(3-propan-2-yloxyanilino)ethyl]amino]phenyl]butanamide (PubChem CID 54830982) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is N-[4-chloro-3-[[2-oxo-2-(3-propan-2-yloxyanilino)ethyl]amino]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-chloro-3-[[2-oxo-2-(3-propan-2-yloxyanilino)ethyl]amino]phenyl]butanamide
PubChem CID54830982
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC NameN-[4-chloro-3-[[2-oxo-2-(3-propan-2-yloxyanilino)ethyl]amino]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NCC(=O)Nc2cccc(OC(C)C)c2)c1
InChIInChI=1S/C21H26ClN3O3/c1-4-6-20(26)24-16-9-10-18(22)19(12-16)23-13-21(27)25-15-7-5-8-17(11-15)28-14(2)3/h5,7-12,14,23H,4,6,13H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyUKEJILQZWYRHLX-UHFFFAOYSA-N
XLogP4.92
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[2-oxo-2-(3-propan-2-yloxyanilino)ethyl]amino]phenyl]butanamide
CID 54836962
2-(2-chloroanilino)-N-(3-propan-2-yloxyphenyl)acetamide
CID 54810243
N-[4-chloro-3-[[2-[3-(3-methylbutoxy)anilino]acetyl]amino]phenyl]butanamide
CID 54824232
3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N,N-dimethylbenzamide
CID 54831270
N-[3-[[2-(2,4,5-trichloroanilino)acetyl]amino]phenyl]butanamide
CID 54816397
N-(4-chlorophenyl)-2-(3-propan-2-yloxyanilino)acetamide
CID 54829967
N-[4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]phenyl]-3-methylbutanamide
CID 54831817
N-[3-[[2-(2-bromoanilino)-2-oxoethyl]amino]-4-chlorophenyl]butanamide
CID 54831415
N-[4-chloro-3-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]phenyl]butanamide
CID 54830975
N-[3-[[2-(4-acetamidoanilino)acetyl]amino]-4-chlorophenyl]butanamide
CID 54809248
N-[3-[[2-(3-bromoanilino)acetyl]amino]-4-chlorophenyl]butanamide
CID 54840369
N-[3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]phenyl]butanamide
CID 54830125

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[2-oxo-2-(3-propan-2-yloxyanilino)ethyl]amino]phenyl]butanamide?
The IUPAC name of N-[4-chloro-3-[[2-oxo-2-(3-propan-2-yloxyanilino)ethyl]amino]phenyl]butanamide (CID 54830982) is N-[4-chloro-3-[[2-oxo-2-(3-propan-2-yloxyanilino)ethyl]amino]phenyl]butanamide.
What is the SMILES notation for N-[4-chloro-3-[[2-oxo-2-(3-propan-2-yloxyanilino)ethyl]amino]phenyl]butanamide?
The canonical SMILES for N-[4-chloro-3-[[2-oxo-2-(3-propan-2-yloxyanilino)ethyl]amino]phenyl]butanamide is CCCC(=O)Nc1ccc(Cl)c(NCC(=O)Nc2cccc(OC(C)C)c2)c1.
What is the InChIKey of N-[4-chloro-3-[[2-oxo-2-(3-propan-2-yloxyanilino)ethyl]amino]phenyl]butanamide?
The InChIKey is UKEJILQZWYRHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-4-6-20(26)24-16-9-10-18(22)19(12-16)23-13-21(27)25-15-7-5-8-17(11-15)28-14(2)3/h5,7-12,14,23H,4,6,13H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of N-[4-chloro-3-[[2-oxo-2-(3-propan-2-yloxyanilino)ethyl]amino]phenyl]butanamide?
N-[4-chloro-3-[[2-oxo-2-(3-propan-2-yloxyanilino)ethyl]amino]phenyl]butanamide has a molecular weight of 403.91 g/mol, XLogP of 4.92, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[[2-oxo-2-(3-propan-2-yloxyanilino)ethyl]amino]phenyl]butanamide is sourced from PubChem (CID 54830982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).