2-(2,4-dichloroanilino)-N-[2-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]ethyl]acetamide

C27H24Cl2N4O — CID 155517062

IUPAC2-(2,4-dichloroanilino)-N-[2-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]ethyl]acetamide
SMILESO=C(CNc1ccc(Cl)cc1Cl)NCCNc1cc(/C=C/c2ccccc2)nc2ccccc12
InChIInChI=1S/C27H24Cl2N4O/c28-20-11-13-25(23(29)16-20)32-18-27(34)31-15-14-30-26-17-21(12-10-19-6-2-1-3-7-19)33-24-9-5-4-8-22(24)26/h1-13,16-17,32H,14-15,18H2,(H,30,33)(H,31,34)/b12-10+
InChIKeyHXXQFFNUDUXANY-ZRDIBKRKSA-N
MW491.42 g/mol
LogP6.35
Rot. Bonds9

About 2-(2,4-dichloroanilino)-N-[2-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]ethyl]acetamide

2-(2,4-dichloroanilino)-N-[2-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]ethyl]acetamide (PubChem CID 155517062) has the molecular formula C27H24Cl2N4O and a molecular weight of 491.42 g/mol. Its IUPAC name is 2-(2,4-dichloroanilino)-N-[2-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound Name2-(2,4-dichloroanilino)-N-[2-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]ethyl]acetamide
PubChem CID155517062
Molecular FormulaC27H24Cl2N4O
Molecular Weight491.42 g/mol
Exact Mass490.13
IUPAC Name2-(2,4-dichloroanilino)-N-[2-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]ethyl]acetamide
SMILESO=C(CNc1ccc(Cl)cc1Cl)NCCNc1cc(/C=C/c2ccccc2)nc2ccccc12
InChIInChI=1S/C27H24Cl2N4O/c28-20-11-13-25(23(29)16-20)32-18-27(34)31-15-14-30-26-17-21(12-10-19-6-2-1-3-7-19)33-24-9-5-4-8-22(24)26/h1-13,16-17,32H,14-15,18H2,(H,30,33)(H,31,34)/b12-10+
InChIKeyHXXQFFNUDUXANY-ZRDIBKRKSA-N
XLogP6.35
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.42
LogP ≤ 56.35
H-Bond Donors ≤ 53
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 2-(2,4-dichloroanilino)-N-[2-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]ethyl]acetamide?
The IUPAC name of 2-(2,4-dichloroanilino)-N-[2-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]ethyl]acetamide (CID 155517062) is 2-(2,4-dichloroanilino)-N-[2-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for 2-(2,4-dichloroanilino)-N-[2-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for 2-(2,4-dichloroanilino)-N-[2-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]ethyl]acetamide is O=C(CNc1ccc(Cl)cc1Cl)NCCNc1cc(/C=C/c2ccccc2)nc2ccccc12.
What is the InChIKey of 2-(2,4-dichloroanilino)-N-[2-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]ethyl]acetamide?
The InChIKey is HXXQFFNUDUXANY-ZRDIBKRKSA-N. The full InChI is InChI=1S/C27H24Cl2N4O/c28-20-11-13-25(23(29)16-20)32-18-27(34)31-15-14-30-26-17-21(12-10-19-6-2-1-3-7-19)33-24-9-5-4-8-22(24)26/h1-13,16-17,32H,14-15,18H2,(H,30,33)(H,31,34)/b12-10+.
What are the key properties of 2-(2,4-dichloroanilino)-N-[2-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]ethyl]acetamide?
2-(2,4-dichloroanilino)-N-[2-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]ethyl]acetamide has a molecular weight of 491.42 g/mol, XLogP of 6.35, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichloroanilino)-N-[2-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 155517062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).