N-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethoxy]-4H-quinoline-1-carboxamide

C21H23ClN4O3 — CID 91216126

IUPACN-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethoxy]-4H-quinoline-1-carboxamide
SMILESCC(=O)N(CCONC(=O)N1C=CCc2ccccc21)NCc1ccccc1Cl
InChIInChI=1S/C21H23ClN4O3/c1-16(27)26(23-15-18-8-2-4-10-19(18)22)13-14-29-24-21(28)25-12-6-9-17-7-3-5-11-20(17)25/h2-8,10-12,23H,9,13-15H2,1H3,(H,24,28)
InChIKeyHLNCZMBZULIJLC-UHFFFAOYSA-N
MW414.89 g/mol
LogP3.41
Rot. Bonds7

About N-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethoxy]-4H-quinoline-1-carboxamide

N-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethoxy]-4H-quinoline-1-carboxamide (PubChem CID 91216126) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is N-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethoxy]-4H-quinoline-1-carboxamide.

Molecular Properties

Compound NameN-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethoxy]-4H-quinoline-1-carboxamide
PubChem CID91216126
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC NameN-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethoxy]-4H-quinoline-1-carboxamide
SMILESCC(=O)N(CCONC(=O)N1C=CCc2ccccc21)NCc1ccccc1Cl
InChIInChI=1S/C21H23ClN4O3/c1-16(27)26(23-15-18-8-2-4-10-19(18)22)13-14-29-24-21(28)25-12-6-9-17-7-3-5-11-20(17)25/h2-8,10-12,23H,9,13-15H2,1H3,(H,24,28)
InChIKeyHLNCZMBZULIJLC-UHFFFAOYSA-N
XLogP3.41
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethoxy]-4H-quinoline-1-carboxamide?
The IUPAC name of N-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethoxy]-4H-quinoline-1-carboxamide (CID 91216126) is N-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethoxy]-4H-quinoline-1-carboxamide.
What is the SMILES notation for N-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethoxy]-4H-quinoline-1-carboxamide?
The canonical SMILES for N-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethoxy]-4H-quinoline-1-carboxamide is CC(=O)N(CCONC(=O)N1C=CCc2ccccc21)NCc1ccccc1Cl.
What is the InChIKey of N-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethoxy]-4H-quinoline-1-carboxamide?
The InChIKey is HLNCZMBZULIJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-16(27)26(23-15-18-8-2-4-10-19(18)22)13-14-29-24-21(28)25-12-6-9-17-7-3-5-11-20(17)25/h2-8,10-12,23H,9,13-15H2,1H3,(H,24,28).
What are the key properties of N-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethoxy]-4H-quinoline-1-carboxamide?
N-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethoxy]-4H-quinoline-1-carboxamide has a molecular weight of 414.89 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethoxy]-4H-quinoline-1-carboxamide is sourced from PubChem (CID 91216126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).