N-[3-[(6-chloro-3-pyridinyl)methylimino]-1,4-dioxonaphthalen-2-yl]-N-(2-methoxyethyl)acetamide

C21H20ClN3O4 — CID 90980591

IUPACN-[3-[(6-chloro-3-pyridinyl)methylimino]-1,4-dioxonaphthalen-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C(C)=O)C1C(=O)c2ccccc2C(=O)/C1=N\Cc1ccc(Cl)nc1
InChIInChI=1S/C21H20ClN3O4/c1-13(26)25(9-10-29-2)19-18(24-12-14-7-8-17(22)23-11-14)20(27)15-5-3-4-6-16(15)21(19)28/h3-8,11,19H,9-10,12H2,1-2H3/b24-18-
InChIKeyIPAXEQDIJXNXPO-MOHJPFBDSA-N
MW413.86 g/mol
LogP2.62
Rot. Bonds6

About N-[3-[(6-chloro-3-pyridinyl)methylimino]-1,4-dioxonaphthalen-2-yl]-N-(2-methoxyethyl)acetamide

N-[3-[(6-chloro-3-pyridinyl)methylimino]-1,4-dioxonaphthalen-2-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 90980591) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is N-[3-[(6-chloro-3-pyridinyl)methylimino]-1,4-dioxonaphthalen-2-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound NameN-[3-[(6-chloro-3-pyridinyl)methylimino]-1,4-dioxonaphthalen-2-yl]-N-(2-methoxyethyl)acetamide
PubChem CID90980591
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC NameN-[3-[(6-chloro-3-pyridinyl)methylimino]-1,4-dioxonaphthalen-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C(C)=O)C1C(=O)c2ccccc2C(=O)/C1=N\Cc1ccc(Cl)nc1
InChIInChI=1S/C21H20ClN3O4/c1-13(26)25(9-10-29-2)19-18(24-12-14-7-8-17(22)23-11-14)20(27)15-5-3-4-6-16(15)21(19)28/h3-8,11,19H,9-10,12H2,1-2H3/b24-18-
InChIKeyIPAXEQDIJXNXPO-MOHJPFBDSA-N
XLogP2.62
TPSA88.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(6-chloro-3-pyridinyl)methylimino]-1,4-dioxonaphthalen-2-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of N-[3-[(6-chloro-3-pyridinyl)methylimino]-1,4-dioxonaphthalen-2-yl]-N-(2-methoxyethyl)acetamide (CID 90980591) is N-[3-[(6-chloro-3-pyridinyl)methylimino]-1,4-dioxonaphthalen-2-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for N-[3-[(6-chloro-3-pyridinyl)methylimino]-1,4-dioxonaphthalen-2-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for N-[3-[(6-chloro-3-pyridinyl)methylimino]-1,4-dioxonaphthalen-2-yl]-N-(2-methoxyethyl)acetamide is COCCN(C(C)=O)C1C(=O)c2ccccc2C(=O)/C1=N\Cc1ccc(Cl)nc1.
What is the InChIKey of N-[3-[(6-chloro-3-pyridinyl)methylimino]-1,4-dioxonaphthalen-2-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is IPAXEQDIJXNXPO-MOHJPFBDSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-13(26)25(9-10-29-2)19-18(24-12-14-7-8-17(22)23-11-14)20(27)15-5-3-4-6-16(15)21(19)28/h3-8,11,19H,9-10,12H2,1-2H3/b24-18-.
What are the key properties of N-[3-[(6-chloro-3-pyridinyl)methylimino]-1,4-dioxonaphthalen-2-yl]-N-(2-methoxyethyl)acetamide?
N-[3-[(6-chloro-3-pyridinyl)methylimino]-1,4-dioxonaphthalen-2-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 413.86 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6-chloro-3-pyridinyl)methylimino]-1,4-dioxonaphthalen-2-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 90980591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).