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

C33H38ClN3O4 — CID 10370910

IUPAC4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-N,N-diethylbutanamide
SMILESCCN(CC)C(=O)CCCOc1ccc(C(=O)N2c3ccccc3[C@H](N(C(C)=O)c3ccc(Cl)cc3)C[C@@H]2C)cc1
InChIInChI=1S/C33H38ClN3O4/c1-5-35(6-2)32(39)12-9-21-41-28-19-13-25(14-20-28)33(40)36-23(3)22-31(29-10-7-8-11-30(29)36)37(24(4)38)27-17-15-26(34)16-18-27/h7-8,10-11,13-20,23,31H,5-6,9,12,21-22H2,1-4H3/t23-,31+/m0/s1
InChIKeyFVGCHOVSVZXENL-GTYOFVGBSA-N
MW576.14 g/mol
LogP6.90
Rot. Bonds10

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

4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-N,N-diethylbutanamide (PubChem CID 10370910) has the molecular formula C33H38ClN3O4 and a molecular weight of 576.14 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]-N,N-diethylbutanamide.

Molecular Properties

Compound Name4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-N,N-diethylbutanamide
PubChem CID10370910
Molecular FormulaC33H38ClN3O4
Molecular Weight576.14 g/mol
Exact Mass575.26
IUPAC Name4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-N,N-diethylbutanamide
SMILESCCN(CC)C(=O)CCCOc1ccc(C(=O)N2c3ccccc3[C@H](N(C(C)=O)c3ccc(Cl)cc3)C[C@@H]2C)cc1
InChIInChI=1S/C33H38ClN3O4/c1-5-35(6-2)32(39)12-9-21-41-28-19-13-25(14-20-28)33(40)36-23(3)22-31(29-10-7-8-11-30(29)36)37(24(4)38)27-17-15-26(34)16-18-27/h7-8,10-11,13-20,23,31H,5-6,9,12,21-22H2,1-4H3/t23-,31+/m0/s1
InChIKeyFVGCHOVSVZXENL-GTYOFVGBSA-N
XLogP6.90
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.14
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]-N,N-diethylbutanamide?
The IUPAC name of 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-N,N-diethylbutanamide (CID 10370910) is 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-N,N-diethylbutanamide.
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]-N,N-diethylbutanamide?
The canonical SMILES for 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-N,N-diethylbutanamide is CCN(CC)C(=O)CCCOc1ccc(C(=O)N2c3ccccc3[C@H](N(C(C)=O)c3ccc(Cl)cc3)C[C@@H]2C)cc1.
What is the InChIKey of 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-N,N-diethylbutanamide?
The InChIKey is FVGCHOVSVZXENL-GTYOFVGBSA-N. The full InChI is InChI=1S/C33H38ClN3O4/c1-5-35(6-2)32(39)12-9-21-41-28-19-13-25(14-20-28)33(40)36-23(3)22-31(29-10-7-8-11-30(29)36)37(24(4)38)27-17-15-26(34)16-18-27/h7-8,10-11,13-20,23,31H,5-6,9,12,21-22H2,1-4H3/t23-,31+/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]-N,N-diethylbutanamide?
4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-N,N-diethylbutanamide has a molecular weight of 576.14 g/mol, XLogP of 6.90, 10 rotatable bonds, 0 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]-N,N-diethylbutanamide is sourced from PubChem (CID 10370910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).