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

C29H28Cl2N4O — CID 155563448

IUPAC2-(2,4-dichloroanilino)-N-[4-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]butyl]acetamide
SMILESO=C(CNc1ccc(Cl)cc1Cl)NCCCCNc1cc(/C=C/c2ccccc2)nc2ccccc12
InChIInChI=1S/C29H28Cl2N4O/c30-22-13-15-27(25(31)18-22)34-20-29(36)33-17-7-6-16-32-28-19-23(14-12-21-8-2-1-3-9-21)35-26-11-5-4-10-24(26)28/h1-5,8-15,18-19,34H,6-7,16-17,20H2,(H,32,35)(H,33,36)/b14-12+
InChIKeyCZDYNAJJMVUDBM-WYMLVPIESA-N
MW519.48 g/mol
LogP7.13
Rot. Bonds11

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

2-(2,4-dichloroanilino)-N-[4-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]butyl]acetamide (PubChem CID 155563448) has the molecular formula C29H28Cl2N4O and a molecular weight of 519.48 g/mol. Its IUPAC name is 2-(2,4-dichloroanilino)-N-[4-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]butyl]acetamide.

Molecular Properties

Compound Name2-(2,4-dichloroanilino)-N-[4-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]butyl]acetamide
PubChem CID155563448
Molecular FormulaC29H28Cl2N4O
Molecular Weight519.48 g/mol
Exact Mass518.16
IUPAC Name2-(2,4-dichloroanilino)-N-[4-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]butyl]acetamide
SMILESO=C(CNc1ccc(Cl)cc1Cl)NCCCCNc1cc(/C=C/c2ccccc2)nc2ccccc12
InChIInChI=1S/C29H28Cl2N4O/c30-22-13-15-27(25(31)18-22)34-20-29(36)33-17-7-6-16-32-28-19-23(14-12-21-8-2-1-3-9-21)35-26-11-5-4-10-24(26)28/h1-5,8-15,18-19,34H,6-7,16-17,20H2,(H,32,35)(H,33,36)/b14-12+
InChIKeyCZDYNAJJMVUDBM-WYMLVPIESA-N
XLogP7.13
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.48
LogP ≤ 57.13
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-[4-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]butyl]acetamide?
The IUPAC name of 2-(2,4-dichloroanilino)-N-[4-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]butyl]acetamide (CID 155563448) is 2-(2,4-dichloroanilino)-N-[4-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]butyl]acetamide.
What is the SMILES notation for 2-(2,4-dichloroanilino)-N-[4-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]butyl]acetamide?
The canonical SMILES for 2-(2,4-dichloroanilino)-N-[4-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]butyl]acetamide is O=C(CNc1ccc(Cl)cc1Cl)NCCCCNc1cc(/C=C/c2ccccc2)nc2ccccc12.
What is the InChIKey of 2-(2,4-dichloroanilino)-N-[4-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]butyl]acetamide?
The InChIKey is CZDYNAJJMVUDBM-WYMLVPIESA-N. The full InChI is InChI=1S/C29H28Cl2N4O/c30-22-13-15-27(25(31)18-22)34-20-29(36)33-17-7-6-16-32-28-19-23(14-12-21-8-2-1-3-9-21)35-26-11-5-4-10-24(26)28/h1-5,8-15,18-19,34H,6-7,16-17,20H2,(H,32,35)(H,33,36)/b14-12+.
What are the key properties of 2-(2,4-dichloroanilino)-N-[4-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]butyl]acetamide?
2-(2,4-dichloroanilino)-N-[4-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]butyl]acetamide has a molecular weight of 519.48 g/mol, XLogP of 7.13, 11 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-[4-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]butyl]acetamide is sourced from PubChem (CID 155563448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).