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

C31H34ClN3O4 — CID 69465379

IUPAC4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]-2,2-dimethylbutanamide
SMILESCC(=O)N(c1ccc(Cl)cc1)[C@H]1c2ccccc2N[C@@H](C)C1C(=O)c1ccc(OCCC(C)(C)C(N)=O)cc1
InChIInChI=1S/C31H34ClN3O4/c1-19-27(29(37)21-9-15-24(16-10-21)39-18-17-31(3,4)30(33)38)28(25-7-5-6-8-26(25)34-19)35(20(2)36)23-13-11-22(32)12-14-23/h5-16,19,27-28,34H,17-18H2,1-4H3,(H2,33,38)/t19-,27?,28-/m0/s1
InChIKeyMVTGSQLOGNGLHP-MSYYAAOUSA-N
MW548.08 g/mol
LogP6.03
Rot. Bonds9

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

4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]-2,2-dimethylbutanamide (PubChem CID 69465379) 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-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]-2,2-dimethylbutanamide.

Molecular Properties

Compound Name4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]-2,2-dimethylbutanamide
PubChem CID69465379
Molecular FormulaC31H34ClN3O4
Molecular Weight548.08 g/mol
Exact Mass547.22
IUPAC Name4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]-2,2-dimethylbutanamide
SMILESCC(=O)N(c1ccc(Cl)cc1)[C@H]1c2ccccc2N[C@@H](C)C1C(=O)c1ccc(OCCC(C)(C)C(N)=O)cc1
InChIInChI=1S/C31H34ClN3O4/c1-19-27(29(37)21-9-15-24(16-10-21)39-18-17-31(3,4)30(33)38)28(25-7-5-6-8-26(25)34-19)35(20(2)36)23-13-11-22(32)12-14-23/h5-16,19,27-28,34H,17-18H2,1-4H3,(H2,33,38)/t19-,27?,28-/m0/s1
InChIKeyMVTGSQLOGNGLHP-MSYYAAOUSA-N
XLogP6.03
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.08
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]propanoic acid
CID 69466501
ethyl 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]butanoate
CID 69465116
4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenyl]but-3-ynoic acid
CID 69466622
4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanamide
CID 58859825
4-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanamide
CID 68926318
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-[1-[4-(3-aminopropoxy)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-chlorophenyl)acetamide
CID 68921537
4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,2-dimethylbutanoic acid
CID 146593972
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-[4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanoic acid
CID 67164811
4-[4-[(2S,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanoic acid
CID 140509528
N-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-N-methylacetamide
CID 166215355

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]-2,2-dimethylbutanamide?
The IUPAC name of 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]-2,2-dimethylbutanamide (CID 69465379) is 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]-2,2-dimethylbutanamide.
What is the SMILES notation for 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]-2,2-dimethylbutanamide?
The canonical SMILES for 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]-2,2-dimethylbutanamide is CC(=O)N(c1ccc(Cl)cc1)[C@H]1c2ccccc2N[C@@H](C)C1C(=O)c1ccc(OCCC(C)(C)C(N)=O)cc1.
What is the InChIKey of 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]-2,2-dimethylbutanamide?
The InChIKey is MVTGSQLOGNGLHP-MSYYAAOUSA-N. The full InChI is InChI=1S/C31H34ClN3O4/c1-19-27(29(37)21-9-15-24(16-10-21)39-18-17-31(3,4)30(33)38)28(25-7-5-6-8-26(25)34-19)35(20(2)36)23-13-11-22(32)12-14-23/h5-16,19,27-28,34H,17-18H2,1-4H3,(H2,33,38)/t19-,27?,28-/m0/s1.
What are the key properties of 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]-2,2-dimethylbutanamide?
4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]-2,2-dimethylbutanamide has a molecular weight of 548.08 g/mol, XLogP of 6.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]-2,2-dimethylbutanamide is sourced from PubChem (CID 69465379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).