N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2,6-dimethoxybenzamide

C22H24ClN3O3 — CID 42743619

IUPACN-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NCCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C22H24ClN3O3/c1-28-19-6-5-7-20(29-2)21(19)22(27)26-12-4-3-11-24-17-10-13-25-18-14-15(23)8-9-16(17)18/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyYWCGYSKGYPRBKG-UHFFFAOYSA-N
MW413.91 g/mol
LogP4.53
Rot. Bonds9

About N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2,6-dimethoxybenzamide

N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2,6-dimethoxybenzamide (PubChem CID 42743619) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2,6-dimethoxybenzamide
PubChem CID42743619
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC NameN-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NCCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C22H24ClN3O3/c1-28-19-6-5-7-20(29-2)21(19)22(27)26-12-4-3-11-24-17-10-13-25-18-14-15(23)8-9-16(17)18/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyYWCGYSKGYPRBKG-UHFFFAOYSA-N
XLogP4.53
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.53
H-Bond Donors ≤ 52
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-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2,6-dimethoxybenzamide (CID 42743619) is N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)NCCCCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2,6-dimethoxybenzamide?
The InChIKey is YWCGYSKGYPRBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-28-19-6-5-7-20(29-2)21(19)22(27)26-12-4-3-11-24-17-10-13-25-18-14-15(23)8-9-16(17)18/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2,6-dimethoxybenzamide?
N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2,6-dimethoxybenzamide has a molecular weight of 413.91 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 42743619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).