4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanamide

C31H34ClN3O4 — CID 58859825

IUPAC4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanamide
SMILESCC(=O)N(c1ccc(Cl)cc1)[C@@H]1C[C@H](C)N(C(=O)c2ccc(OCCC(C)(C)C(N)=O)cc2)c2ccccc21
InChIInChI=1S/C31H34ClN3O4/c1-20-19-28(35(21(2)36)24-13-11-23(32)12-14-24)26-7-5-6-8-27(26)34(20)29(37)22-9-15-25(16-10-22)39-18-17-31(3,4)30(33)38/h5-16,20,28H,17-19H2,1-4H3,(H2,33,38)/t20-,28+/m0/s1
InChIKeyKIIZKTUGCNEFSQ-WTYVLRPYSA-N
MW548.08 g/mol
LogP6.15
Rot. Bonds8

About 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanamide

4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanamide (PubChem CID 58859825) has the molecular formula C31H34ClN3O4 and a molecular weight of 548.08 g/mol. Its IUPAC name is 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanamide.

Molecular Properties

Compound Name4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanamide
PubChem CID58859825
Molecular FormulaC31H34ClN3O4
Molecular Weight548.08 g/mol
Exact Mass547.22
IUPAC Name4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanamide
SMILESCC(=O)N(c1ccc(Cl)cc1)[C@@H]1C[C@H](C)N(C(=O)c2ccc(OCCC(C)(C)C(N)=O)cc2)c2ccccc21
InChIInChI=1S/C31H34ClN3O4/c1-20-19-28(35(21(2)36)24-13-11-23(32)12-14-24)26-7-5-6-8-27(26)34(20)29(37)22-9-15-25(16-10-22)39-18-17-31(3,4)30(33)38/h5-16,20,28H,17-19H2,1-4H3,(H2,33,38)/t20-,28+/m0/s1
InChIKeyKIIZKTUGCNEFSQ-WTYVLRPYSA-N
XLogP6.15
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.08
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanamide
CID 68926318
N-[1-[4-(3-aminopropoxy)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-chlorophenyl)acetamide
CID 68921537
N-(4-chlorophenyl)-N-[1-[4-(3-imidazol-1-yl-3-methylbutoxy)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide
CID 68924149
N-(4-chlorophenyl)-N-[2-methyl-1-[4-(3-pyrrol-1-ylpropoxy)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]acetamide
CID 68921766
4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N-methylanilino]-2,2-dimethylbutanoic acid
CID 11671312
3-[[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]methyl]benzoic acid
CID 68921381
N-(4-chlorophenyl)-N-[1-(4-iodobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide
CID 76613782
N-(4-chlorophenyl)-N-[2-methyl-1-[4-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]benzoyl]-3,4-dihydro-2H-quinolin-4-yl]acetamide
CID 68923999
4-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]cyclohexane-1-carboxylic acid
CID 68921611
2-[4-[acetyl-[2-methyl-1-(4-propoxybenzoyl)-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetic acid
CID 143124405
N-(4-chlorophenyl)-N-[1-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-5-yl)methoxy]benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide
CID 68920823
N-(4-aminophenyl)-N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide
CID 58859767

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanamide?
The IUPAC name of 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanamide (CID 58859825) is 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanamide.
What is the SMILES notation for 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanamide?
The canonical SMILES for 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanamide is CC(=O)N(c1ccc(Cl)cc1)[C@@H]1C[C@H](C)N(C(=O)c2ccc(OCCC(C)(C)C(N)=O)cc2)c2ccccc21.
What is the InChIKey of 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanamide?
The InChIKey is KIIZKTUGCNEFSQ-WTYVLRPYSA-N. The full InChI is InChI=1S/C31H34ClN3O4/c1-20-19-28(35(21(2)36)24-13-11-23(32)12-14-24)26-7-5-6-8-27(26)34(20)29(37)22-9-15-25(16-10-22)39-18-17-31(3,4)30(33)38/h5-16,20,28H,17-19H2,1-4H3,(H2,33,38)/t20-,28+/m0/s1.
What are the key properties of 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanamide?
4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanamide has a molecular weight of 548.08 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanamide is sourced from PubChem (CID 58859825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).