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

C28H28ClN3O4 — CID 10413849

IUPAC3-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]propanamide
SMILESCC(=O)N(c1ccc(Cl)cc1)[C@@H]1C[C@H](C)N(C(=O)c2ccc(OCCC(N)=O)cc2)c2ccccc21
InChIInChI=1S/C28H28ClN3O4/c1-18-17-26(32(19(2)33)22-11-9-21(29)10-12-22)24-5-3-4-6-25(24)31(18)28(35)20-7-13-23(14-8-20)36-16-15-27(30)34/h3-14,18,26H,15-17H2,1-2H3,(H2,30,34)/t18-,26+/m0/s1
InChIKeyDGHGGOVGSHVFRP-HFJWLAOPSA-N
MW506.00 g/mol
LogP5.13
Rot. Bonds7

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

3-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]propanamide (PubChem CID 10413849) has the molecular formula C28H28ClN3O4 and a molecular weight of 506.00 g/mol. Its IUPAC name is 3-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]propanamide.

Molecular Properties

Compound Name3-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]propanamide
PubChem CID10413849
Molecular FormulaC28H28ClN3O4
Molecular Weight506.00 g/mol
Exact Mass505.18
IUPAC Name3-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]propanamide
SMILESCC(=O)N(c1ccc(Cl)cc1)[C@@H]1C[C@H](C)N(C(=O)c2ccc(OCCC(N)=O)cc2)c2ccccc21
InChIInChI=1S/C28H28ClN3O4/c1-18-17-26(32(19(2)33)22-11-9-21(29)10-12-22)24-5-3-4-6-25(24)31(18)28(35)20-7-13-23(14-8-20)36-16-15-27(30)34/h3-14,18,26H,15-17H2,1-2H3,(H2,30,34)/t18-,26+/m0/s1
InChIKeyDGHGGOVGSHVFRP-HFJWLAOPSA-N
XLogP5.13
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.00
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]propanamide?
The IUPAC name of 3-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]propanamide (CID 10413849) is 3-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]propanamide.
What is the SMILES notation for 3-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]propanamide?
The canonical SMILES for 3-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]propanamide is CC(=O)N(c1ccc(Cl)cc1)[C@@H]1C[C@H](C)N(C(=O)c2ccc(OCCC(N)=O)cc2)c2ccccc21.
What is the InChIKey of 3-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]propanamide?
The InChIKey is DGHGGOVGSHVFRP-HFJWLAOPSA-N. The full InChI is InChI=1S/C28H28ClN3O4/c1-18-17-26(32(19(2)33)22-11-9-21(29)10-12-22)24-5-3-4-6-25(24)31(18)28(35)20-7-13-23(14-8-20)36-16-15-27(30)34/h3-14,18,26H,15-17H2,1-2H3,(H2,30,34)/t18-,26+/m0/s1.
What are the key properties of 3-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]propanamide?
3-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]propanamide has a molecular weight of 506.00 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]propanamide is sourced from PubChem (CID 10413849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).