N'-(7-chloroquinolin-4-yl)-N-[(4-methoxyphenyl)methyl]propane-1,3-diamine

C20H22ClN3O — CID 71765048

IUPACN'-(7-chloroquinolin-4-yl)-N-[(4-methoxyphenyl)methyl]propane-1,3-diamine
SMILESCOc1ccc(CNCCCNc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C20H22ClN3O/c1-25-17-6-3-15(4-7-17)14-22-10-2-11-23-19-9-12-24-20-13-16(21)5-8-18(19)20/h3-9,12-13,22H,2,10-11,14H2,1H3,(H,23,24)
InChIKeyPDPMCTCTBJBALX-UHFFFAOYSA-N
MW355.87 g/mol
LogP4.49
Rot. Bonds8

About N'-(7-chloroquinolin-4-yl)-N-[(4-methoxyphenyl)methyl]propane-1,3-diamine

N'-(7-chloroquinolin-4-yl)-N-[(4-methoxyphenyl)methyl]propane-1,3-diamine (PubChem CID 71765048) has the molecular formula C20H22ClN3O and a molecular weight of 355.87 g/mol. Its IUPAC name is N'-(7-chloroquinolin-4-yl)-N-[(4-methoxyphenyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-(7-chloroquinolin-4-yl)-N-[(4-methoxyphenyl)methyl]propane-1,3-diamine
PubChem CID71765048
Molecular FormulaC20H22ClN3O
Molecular Weight355.87 g/mol
Exact Mass355.15
IUPAC NameN'-(7-chloroquinolin-4-yl)-N-[(4-methoxyphenyl)methyl]propane-1,3-diamine
SMILESCOc1ccc(CNCCCNc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C20H22ClN3O/c1-25-17-6-3-15(4-7-17)14-22-10-2-11-23-19-9-12-24-20-13-16(21)5-8-18(19)20/h3-9,12-13,22H,2,10-11,14H2,1H3,(H,23,24)
InChIKeyPDPMCTCTBJBALX-UHFFFAOYSA-N
XLogP4.49
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 54.49
H-Bond Donors ≤ 52
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'-(7-chloroquinolin-4-yl)-N-[(4-methoxyphenyl)methyl]propane-1,3-diamine?
The IUPAC name of N'-(7-chloroquinolin-4-yl)-N-[(4-methoxyphenyl)methyl]propane-1,3-diamine (CID 71765048) is N'-(7-chloroquinolin-4-yl)-N-[(4-methoxyphenyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N'-(7-chloroquinolin-4-yl)-N-[(4-methoxyphenyl)methyl]propane-1,3-diamine?
The canonical SMILES for N'-(7-chloroquinolin-4-yl)-N-[(4-methoxyphenyl)methyl]propane-1,3-diamine is COc1ccc(CNCCCNc2ccnc3cc(Cl)ccc23)cc1.
What is the InChIKey of N'-(7-chloroquinolin-4-yl)-N-[(4-methoxyphenyl)methyl]propane-1,3-diamine?
The InChIKey is PDPMCTCTBJBALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O/c1-25-17-6-3-15(4-7-17)14-22-10-2-11-23-19-9-12-24-20-13-16(21)5-8-18(19)20/h3-9,12-13,22H,2,10-11,14H2,1H3,(H,23,24).
What are the key properties of N'-(7-chloroquinolin-4-yl)-N-[(4-methoxyphenyl)methyl]propane-1,3-diamine?
N'-(7-chloroquinolin-4-yl)-N-[(4-methoxyphenyl)methyl]propane-1,3-diamine has a molecular weight of 355.87 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(7-chloroquinolin-4-yl)-N-[(4-methoxyphenyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 71765048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).