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

C21H22ClN3O2 — CID 42743656

IUPACN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-methoxy-N-methylbenzamide
SMILESCOc1cccc(C(=O)N(C)CCCNc2ccnc3cc(Cl)ccc23)c1
InChIInChI=1S/C21H22ClN3O2/c1-25(21(26)15-5-3-6-17(13-15)27-2)12-4-10-23-19-9-11-24-20-14-16(22)7-8-18(19)20/h3,5-9,11,13-14H,4,10,12H2,1-2H3,(H,23,24)
InChIKeyGOPYHUYQPFOUFQ-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.47
Rot. Bonds7

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

N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-methoxy-N-methylbenzamide (PubChem CID 42743656) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-methoxy-N-methylbenzamide
PubChem CID42743656
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC NameN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-methoxy-N-methylbenzamide
SMILESCOc1cccc(C(=O)N(C)CCCNc2ccnc3cc(Cl)ccc23)c1
InChIInChI=1S/C21H22ClN3O2/c1-25(21(26)15-5-3-6-17(13-15)27-2)12-4-10-23-19-9-11-24-20-14-16(22)7-8-18(19)20/h3,5-9,11,13-14H,4,10,12H2,1-2H3,(H,23,24)
InChIKeyGOPYHUYQPFOUFQ-UHFFFAOYSA-N
XLogP4.47
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-3-methoxy-N-methylbenzamide?
The IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-methoxy-N-methylbenzamide (CID 42743656) is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-methoxy-N-methylbenzamide.
What is the SMILES notation for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-methoxy-N-methylbenzamide?
The canonical SMILES for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-methoxy-N-methylbenzamide is COc1cccc(C(=O)N(C)CCCNc2ccnc3cc(Cl)ccc23)c1.
What is the InChIKey of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-methoxy-N-methylbenzamide?
The InChIKey is GOPYHUYQPFOUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-25(21(26)15-5-3-6-17(13-15)27-2)12-4-10-23-19-9-11-24-20-14-16(22)7-8-18(19)20/h3,5-9,11,13-14H,4,10,12H2,1-2H3,(H,23,24).
What are the key properties of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-methoxy-N-methylbenzamide?
N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-methoxy-N-methylbenzamide has a molecular weight of 383.88 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 42743656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).