2-(benzylamino)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-fluorobenzamide

C26H24ClFN4O — CID 44544140

IUPAC2-(benzylamino)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-fluorobenzamide
SMILESO=C(NCCCNc1ccnc2cc(Cl)ccc12)c1ccc(F)cc1NCc1ccccc1
InChIInChI=1S/C26H24ClFN4O/c27-19-7-9-21-23(11-14-30-24(21)15-19)29-12-4-13-31-26(33)22-10-8-20(28)16-25(22)32-17-18-5-2-1-3-6-18/h1-3,5-11,14-16,32H,4,12-13,17H2,(H,29,30)(H,31,33)
InChIKeyISTJYUKUMOWYQC-UHFFFAOYSA-N
MW462.96 g/mol
LogP5.87
Rot. Bonds9

About 2-(benzylamino)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-fluorobenzamide

2-(benzylamino)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-fluorobenzamide (PubChem CID 44544140) has the molecular formula C26H24ClFN4O and a molecular weight of 462.96 g/mol. Its IUPAC name is 2-(benzylamino)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-fluorobenzamide.

Molecular Properties

Compound Name2-(benzylamino)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-fluorobenzamide
PubChem CID44544140
Molecular FormulaC26H24ClFN4O
Molecular Weight462.96 g/mol
Exact Mass462.16
IUPAC Name2-(benzylamino)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-fluorobenzamide
SMILESO=C(NCCCNc1ccnc2cc(Cl)ccc12)c1ccc(F)cc1NCc1ccccc1
InChIInChI=1S/C26H24ClFN4O/c27-19-7-9-21-23(11-14-30-24(21)15-19)29-12-4-13-31-26(33)22-10-8-20(28)16-25(22)32-17-18-5-2-1-3-6-18/h1-3,5-11,14-16,32H,4,12-13,17H2,(H,29,30)(H,31,33)
InChIKeyISTJYUKUMOWYQC-UHFFFAOYSA-N
XLogP5.87
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.96
LogP ≤ 55.87
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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Related Compounds

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4-Chloro-N-((R)-1-(cis-4-(6-fluoroquinolin-4-yl)cyclohexyl)ethyl)benzamide
CID 121318866
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N-(4-Chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-fluorobenzamide?
The IUPAC name of 2-(benzylamino)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-fluorobenzamide (CID 44544140) is 2-(benzylamino)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-fluorobenzamide.
What is the SMILES notation for 2-(benzylamino)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-fluorobenzamide?
The canonical SMILES for 2-(benzylamino)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-fluorobenzamide is O=C(NCCCNc1ccnc2cc(Cl)ccc12)c1ccc(F)cc1NCc1ccccc1.
What is the InChIKey of 2-(benzylamino)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-fluorobenzamide?
The InChIKey is ISTJYUKUMOWYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN4O/c27-19-7-9-21-23(11-14-30-24(21)15-19)29-12-4-13-31-26(33)22-10-8-20(28)16-25(22)32-17-18-5-2-1-3-6-18/h1-3,5-11,14-16,32H,4,12-13,17H2,(H,29,30)(H,31,33).
What are the key properties of 2-(benzylamino)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-fluorobenzamide?
2-(benzylamino)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-fluorobenzamide has a molecular weight of 462.96 g/mol, XLogP of 5.87, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-fluorobenzamide is sourced from PubChem (CID 44544140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).