N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-1,3-benzodioxole-5-carboxamide

C21H20ClN3O3 — CID 42743652

IUPACN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCN(CCCNc1ccnc2cc(Cl)ccc12)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H20ClN3O3/c1-25(21(26)14-3-6-19-20(11-14)28-13-27-19)10-2-8-23-17-7-9-24-18-12-15(22)4-5-16(17)18/h3-7,9,11-12H,2,8,10,13H2,1H3,(H,23,24)
InChIKeyLTFYKCCWNKVXHI-UHFFFAOYSA-N
MW397.86 g/mol
LogP4.19
Rot. Bonds6

About N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-1,3-benzodioxole-5-carboxamide

N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-1,3-benzodioxole-5-carboxamide (PubChem CID 42743652) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-1,3-benzodioxole-5-carboxamide
PubChem CID42743652
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC NameN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCN(CCCNc1ccnc2cc(Cl)ccc12)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H20ClN3O3/c1-25(21(26)14-3-6-19-20(11-14)28-13-27-19)10-2-8-23-17-7-9-24-18-12-15(22)4-5-16(17)18/h3-7,9,11-12H,2,8,10,13H2,1H3,(H,23,24)
InChIKeyLTFYKCCWNKVXHI-UHFFFAOYSA-N
XLogP4.19
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-1,3-benzodioxole-5-carboxamide (CID 42743652) is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-1,3-benzodioxole-5-carboxamide is CN(CCCNc1ccnc2cc(Cl)ccc12)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is LTFYKCCWNKVXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-25(21(26)14-3-6-19-20(11-14)28-13-27-19)10-2-8-23-17-7-9-24-18-12-15(22)4-5-16(17)18/h3-7,9,11-12H,2,8,10,13H2,1H3,(H,23,24).
What are the key properties of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 397.86 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42743652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).