3,4-dichloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylbenzamide

C20H18Cl3N3O — CID 4216641

IUPAC3,4-dichloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylbenzamide
SMILESCN(CCCNc1ccnc2cc(Cl)ccc12)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H18Cl3N3O/c1-26(20(27)13-3-6-16(22)17(23)11-13)10-2-8-24-18-7-9-25-19-12-14(21)4-5-15(18)19/h3-7,9,11-12H,2,8,10H2,1H3,(H,24,25)
InChIKeyXHLIOHMKNDRFMK-UHFFFAOYSA-N
MW422.74 g/mol
LogP5.77
Rot. Bonds6

About 3,4-dichloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylbenzamide

3,4-dichloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylbenzamide (PubChem CID 4216641) has the molecular formula C20H18Cl3N3O and a molecular weight of 422.74 g/mol. Its IUPAC name is 3,4-dichloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylbenzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylbenzamide
PubChem CID4216641
Molecular FormulaC20H18Cl3N3O
Molecular Weight422.74 g/mol
Exact Mass421.05
IUPAC Name3,4-dichloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylbenzamide
SMILESCN(CCCNc1ccnc2cc(Cl)ccc12)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H18Cl3N3O/c1-26(20(27)13-3-6-16(22)17(23)11-13)10-2-8-24-18-7-9-25-19-12-14(21)4-5-15(18)19/h3-7,9,11-12H,2,8,10H2,1H3,(H,24,25)
InChIKeyXHLIOHMKNDRFMK-UHFFFAOYSA-N
XLogP5.77
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3,4-dichloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylbenzamide?
The IUPAC name of 3,4-dichloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylbenzamide (CID 4216641) is 3,4-dichloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylbenzamide.
What is the SMILES notation for 3,4-dichloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylbenzamide?
The canonical SMILES for 3,4-dichloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylbenzamide is CN(CCCNc1ccnc2cc(Cl)ccc12)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylbenzamide?
The InChIKey is XHLIOHMKNDRFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl3N3O/c1-26(20(27)13-3-6-16(22)17(23)11-13)10-2-8-24-18-7-9-25-19-12-14(21)4-5-15(18)19/h3-7,9,11-12H,2,8,10H2,1H3,(H,24,25).
What are the key properties of 3,4-dichloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylbenzamide?
3,4-dichloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylbenzamide has a molecular weight of 422.74 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylbenzamide is sourced from PubChem (CID 4216641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).