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

C31H34ClN3O4 — CID 10007659

IUPAC4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-N-ethylbutanamide
SMILESCCNC(=O)CCCOc1ccc(C(=O)N2c3ccccc3[C@H](N(C(C)=O)c3ccc(Cl)cc3)C[C@@H]2C)cc1
InChIInChI=1S/C31H34ClN3O4/c1-4-33-30(37)10-7-19-39-26-17-11-23(12-18-26)31(38)34-21(2)20-29(27-8-5-6-9-28(27)34)35(22(3)36)25-15-13-24(32)14-16-25/h5-6,8-9,11-18,21,29H,4,7,10,19-20H2,1-3H3,(H,33,37)/t21-,29+/m0/s1
InChIKeyNNLOAUIUNCBHDH-KCWXNJEJSA-N
MW548.08 g/mol
LogP6.17
Rot. Bonds9

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

4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-N-ethylbutanamide (PubChem CID 10007659) 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]-N-ethylbutanamide.

Molecular Properties

Compound Name4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-N-ethylbutanamide
PubChem CID10007659
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]-N-ethylbutanamide
SMILESCCNC(=O)CCCOc1ccc(C(=O)N2c3ccccc3[C@H](N(C(C)=O)c3ccc(Cl)cc3)C[C@@H]2C)cc1
InChIInChI=1S/C31H34ClN3O4/c1-4-33-30(37)10-7-19-39-26-17-11-23(12-18-26)31(38)34-21(2)20-29(27-8-5-6-9-28(27)34)35(22(3)36)25-15-13-24(32)14-16-25/h5-6,8-9,11-18,21,29H,4,7,10,19-20H2,1-3H3,(H,33,37)/t21-,29+/m0/s1
InChIKeyNNLOAUIUNCBHDH-KCWXNJEJSA-N
XLogP6.17
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.08
LogP ≤ 56.17
H-Bond Donors ≤ 51
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-ethylbutanamide?
The IUPAC name of 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-N-ethylbutanamide (CID 10007659) is 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-N-ethylbutanamide.
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-ethylbutanamide?
The canonical SMILES for 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-N-ethylbutanamide is CCNC(=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-ethylbutanamide?
The InChIKey is NNLOAUIUNCBHDH-KCWXNJEJSA-N. The full InChI is InChI=1S/C31H34ClN3O4/c1-4-33-30(37)10-7-19-39-26-17-11-23(12-18-26)31(38)34-21(2)20-29(27-8-5-6-9-28(27)34)35(22(3)36)25-15-13-24(32)14-16-25/h5-6,8-9,11-18,21,29H,4,7,10,19-20H2,1-3H3,(H,33,37)/t21-,29+/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-ethylbutanamide?
4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-N-ethylbutanamide has a molecular weight of 548.08 g/mol, XLogP of 6.17, 9 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]-N-ethylbutanamide is sourced from PubChem (CID 10007659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).