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

C27H26ClN3O4 — CID 21092863

IUPAC2-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]acetamide
SMILESCC(=O)N(c1ccc(Cl)cc1)C1CC(C)N(C(=O)c2ccc(OCC(N)=O)cc2)c2ccccc21
InChIInChI=1S/C27H26ClN3O4/c1-17-15-25(31(18(2)32)21-11-9-20(28)10-12-21)23-5-3-4-6-24(23)30(17)27(34)19-7-13-22(14-8-19)35-16-26(29)33/h3-14,17,25H,15-16H2,1-2H3,(H2,29,33)
InChIKeyFDOTXFNLSLBDTN-UHFFFAOYSA-N
MW491.98 g/mol
LogP4.74
Rot. Bonds6

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

2-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]acetamide (PubChem CID 21092863) has the molecular formula C27H26ClN3O4 and a molecular weight of 491.98 g/mol. Its IUPAC name is 2-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]acetamide
PubChem CID21092863
Molecular FormulaC27H26ClN3O4
Molecular Weight491.98 g/mol
Exact Mass491.16
IUPAC Name2-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]acetamide
SMILESCC(=O)N(c1ccc(Cl)cc1)C1CC(C)N(C(=O)c2ccc(OCC(N)=O)cc2)c2ccccc21
InChIInChI=1S/C27H26ClN3O4/c1-17-15-25(31(18(2)32)21-11-9-20(28)10-12-21)23-5-3-4-6-24(23)30(17)27(34)19-7-13-22(14-8-19)35-16-26(29)33/h3-14,17,25H,15-16H2,1-2H3,(H2,29,33)
InChIKeyFDOTXFNLSLBDTN-UHFFFAOYSA-N
XLogP4.74
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]acetamide?
The IUPAC name of 2-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]acetamide (CID 21092863) is 2-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]acetamide is CC(=O)N(c1ccc(Cl)cc1)C1CC(C)N(C(=O)c2ccc(OCC(N)=O)cc2)c2ccccc21.
What is the InChIKey of 2-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]acetamide?
The InChIKey is FDOTXFNLSLBDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O4/c1-17-15-25(31(18(2)32)21-11-9-20(28)10-12-21)23-5-3-4-6-24(23)30(17)27(34)19-7-13-22(14-8-19)35-16-26(29)33/h3-14,17,25H,15-16H2,1-2H3,(H2,29,33).
What are the key properties of 2-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]acetamide?
2-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]acetamide has a molecular weight of 491.98 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]acetamide is sourced from PubChem (CID 21092863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).