N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine

C25H24Cl2N4O2 — CID 15943337

IUPACN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine
SMILESCOc1cc(CNCCNc2ccnc3cc(Cl)ccc23)ccc1OCc1ccc(Cl)nc1
InChIInChI=1S/C25H24Cl2N4O2/c1-32-24-12-17(2-6-23(24)33-16-18-3-7-25(27)31-15-18)14-28-10-11-30-21-8-9-29-22-13-19(26)4-5-20(21)22/h2-9,12-13,15,28H,10-11,14,16H2,1H3,(H,29,30)
InChIKeyYAOQKPXTHXUVJA-UHFFFAOYSA-N
MW483.40 g/mol
LogP5.73
Rot. Bonds10

About N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine

N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine (PubChem CID 15943337) has the molecular formula C25H24Cl2N4O2 and a molecular weight of 483.40 g/mol. Its IUPAC name is N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine
PubChem CID15943337
Molecular FormulaC25H24Cl2N4O2
Molecular Weight483.40 g/mol
Exact Mass482.13
IUPAC NameN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine
SMILESCOc1cc(CNCCNc2ccnc3cc(Cl)ccc23)ccc1OCc1ccc(Cl)nc1
InChIInChI=1S/C25H24Cl2N4O2/c1-32-24-12-17(2-6-23(24)33-16-18-3-7-25(27)31-15-18)14-28-10-11-30-21-8-9-29-22-13-19(26)4-5-20(21)22/h2-9,12-13,15,28H,10-11,14,16H2,1H3,(H,29,30)
InChIKeyYAOQKPXTHXUVJA-UHFFFAOYSA-N
XLogP5.73
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.40
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine?
The IUPAC name of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine (CID 15943337) is N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine?
The canonical SMILES for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine is COc1cc(CNCCNc2ccnc3cc(Cl)ccc23)ccc1OCc1ccc(Cl)nc1.
What is the InChIKey of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine?
The InChIKey is YAOQKPXTHXUVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O2/c1-32-24-12-17(2-6-23(24)33-16-18-3-7-25(27)31-15-18)14-28-10-11-30-21-8-9-29-22-13-19(26)4-5-20(21)22/h2-9,12-13,15,28H,10-11,14,16H2,1H3,(H,29,30).
What are the key properties of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine?
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine has a molecular weight of 483.40 g/mol, XLogP of 5.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 15943337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).