N'-[5-(4-chlorophenoxy)-6-methoxyquinolin-8-yl]ethane-1,2-diamine;phosphoric acid

C18H24ClN3O10P2 — CID 172885329

IUPACN'-[5-(4-chlorophenoxy)-6-methoxyquinolin-8-yl]ethane-1,2-diamine;phosphoric acid
SMILESCOc1cc(NCCN)c2ncccc2c1Oc1ccc(Cl)cc1.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C18H18ClN3O2.2H3O4P/c1-23-16-11-15(21-10-8-20)17-14(3-2-9-22-17)18(16)24-13-6-4-12(19)5-7-13;2*1-5(2,3)4/h2-7,9,11,21H,8,10,20H2,1H3;2*(H3,1,2,3,4)
InChIKeyXQSXCEGXJRPIQF-UHFFFAOYSA-N
MW539.80 g/mol
LogP2.20
Rot. Bonds6

About N'-[5-(4-chlorophenoxy)-6-methoxyquinolin-8-yl]ethane-1,2-diamine;phosphoric acid

N'-[5-(4-chlorophenoxy)-6-methoxyquinolin-8-yl]ethane-1,2-diamine;phosphoric acid (PubChem CID 172885329) has the molecular formula C18H24ClN3O10P2 and a molecular weight of 539.80 g/mol. Its IUPAC name is N'-[5-(4-chlorophenoxy)-6-methoxyquinolin-8-yl]ethane-1,2-diamine;phosphoric acid.

Molecular Properties

Compound NameN'-[5-(4-chlorophenoxy)-6-methoxyquinolin-8-yl]ethane-1,2-diamine;phosphoric acid
PubChem CID172885329
Molecular FormulaC18H24ClN3O10P2
Molecular Weight539.80 g/mol
Exact Mass539.06
IUPAC NameN'-[5-(4-chlorophenoxy)-6-methoxyquinolin-8-yl]ethane-1,2-diamine;phosphoric acid
SMILESCOc1cc(NCCN)c2ncccc2c1Oc1ccc(Cl)cc1.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C18H18ClN3O2.2H3O4P/c1-23-16-11-15(21-10-8-20)17-14(3-2-9-22-17)18(16)24-13-6-4-12(19)5-7-13;2*1-5(2,3)4/h2-7,9,11,21H,8,10,20H2,1H3;2*(H3,1,2,3,4)
InChIKeyXQSXCEGXJRPIQF-UHFFFAOYSA-N
XLogP2.20
TPSA224.92 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.80
LogP ≤ 52.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(5,6-dimethoxyquinolin-8-yl)benzamide
CID 14791088
2-(4-chlorophenoxy)-N-(8-methoxyquinolin-5-yl)acetamide
CID 26823034
4-N-[6-methoxy-5-[4-(trifluoromethoxy)phenoxy]quinolin-8-yl]pentane-1,4-diamine
CID 12827756
N-[4-(8-amino-6-methoxyquinolin-5-yl)oxyphenyl]acetamide
CID 629588
5-[(E)-2-(4-chlorophenyl)ethenyl]-N-ethyl-6-methoxyquinolin-8-amine
CID 5378995
[5-(2-aminoethylamino)-1-(chloromethyl)-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 10305945
4-N-[6-methoxy-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine
CID 12827754
5-(4-chlorophenoxy)quinolin-8-amine
CID 43449608
N'-(3-methoxy-2-pyridinyl)ethane-1,2-diamine
CID 83826958
(8-benzamido-6-methoxyquinolin-5-yl) acetate
CID 132937577
8-N-(5-chloro-2-methoxyphenyl)quinoline-5,8-diamine
CID 43450176
8-(4-chlorophenoxy)quinolin-5-amine
CID 43450277

Frequently Asked Questions

What is the IUPAC name of N'-[5-(4-chlorophenoxy)-6-methoxyquinolin-8-yl]ethane-1,2-diamine;phosphoric acid?
The IUPAC name of N'-[5-(4-chlorophenoxy)-6-methoxyquinolin-8-yl]ethane-1,2-diamine;phosphoric acid (CID 172885329) is N'-[5-(4-chlorophenoxy)-6-methoxyquinolin-8-yl]ethane-1,2-diamine;phosphoric acid.
What is the SMILES notation for N'-[5-(4-chlorophenoxy)-6-methoxyquinolin-8-yl]ethane-1,2-diamine;phosphoric acid?
The canonical SMILES for N'-[5-(4-chlorophenoxy)-6-methoxyquinolin-8-yl]ethane-1,2-diamine;phosphoric acid is COc1cc(NCCN)c2ncccc2c1Oc1ccc(Cl)cc1.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of N'-[5-(4-chlorophenoxy)-6-methoxyquinolin-8-yl]ethane-1,2-diamine;phosphoric acid?
The InChIKey is XQSXCEGXJRPIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2.2H3O4P/c1-23-16-11-15(21-10-8-20)17-14(3-2-9-22-17)18(16)24-13-6-4-12(19)5-7-13;2*1-5(2,3)4/h2-7,9,11,21H,8,10,20H2,1H3;2*(H3,1,2,3,4).
What are the key properties of N'-[5-(4-chlorophenoxy)-6-methoxyquinolin-8-yl]ethane-1,2-diamine;phosphoric acid?
N'-[5-(4-chlorophenoxy)-6-methoxyquinolin-8-yl]ethane-1,2-diamine;phosphoric acid has a molecular weight of 539.80 g/mol, XLogP of 2.20, 6 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(4-chlorophenoxy)-6-methoxyquinolin-8-yl]ethane-1,2-diamine;phosphoric acid is sourced from PubChem (CID 172885329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).