6-(3-chloro-4-ethoxyphenyl)-N-[(3,5-dimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide

C22H21ClN4O4 — CID 175559840

IUPAC6-(3-chloro-4-ethoxyphenyl)-N-[(3,5-dimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide
SMILESCCOc1ccc(-c2cncc(C(=O)NN=Cc3cc(OC)cc(OC)c3)n2)cc1Cl
InChIInChI=1S/C22H21ClN4O4/c1-4-31-21-6-5-15(9-18(21)23)19-12-24-13-20(26-19)22(28)27-25-11-14-7-16(29-2)10-17(8-14)30-3/h5-13H,4H2,1-3H3,(H,27,28)
InChIKeyAOAGKSSQGPUXSO-UHFFFAOYSA-N
MW440.89 g/mol
LogP3.98
Rot. Bonds8

About 6-(3-chloro-4-ethoxyphenyl)-N-[(3,5-dimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide

6-(3-chloro-4-ethoxyphenyl)-N-[(3,5-dimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide (PubChem CID 175559840) has the molecular formula C22H21ClN4O4 and a molecular weight of 440.89 g/mol. Its IUPAC name is 6-(3-chloro-4-ethoxyphenyl)-N-[(3,5-dimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-(3-chloro-4-ethoxyphenyl)-N-[(3,5-dimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide
PubChem CID175559840
Molecular FormulaC22H21ClN4O4
Molecular Weight440.89 g/mol
Exact Mass440.13
IUPAC Name6-(3-chloro-4-ethoxyphenyl)-N-[(3,5-dimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide
SMILESCCOc1ccc(-c2cncc(C(=O)NN=Cc3cc(OC)cc(OC)c3)n2)cc1Cl
InChIInChI=1S/C22H21ClN4O4/c1-4-31-21-6-5-15(9-18(21)23)19-12-24-13-20(26-19)22(28)27-25-11-14-7-16(29-2)10-17(8-14)30-3/h5-13H,4H2,1-3H3,(H,27,28)
InChIKeyAOAGKSSQGPUXSO-UHFFFAOYSA-N
XLogP3.98
TPSA94.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-6-(4-ethoxyphenyl)pyrazine-2-carboxamide
CID 171771767
6-(4-butoxyphenyl)-N-[(3,5-dimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide
CID 175559912
N-[(3,5-dimethoxyphenyl)methylideneamino]-6-(4-propylphenyl)pyrazine-2-carboxamide
CID 175559707
N-[(E)-[3-[2-(dimethylamino)ethoxy]-5-methoxyphenyl]methylideneamino]-6-(4-ethoxyphenyl)pyrazine-2-carboxamide
CID 167450813
6-[4-(cyclopropylmethoxy)phenyl]-N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide
CID 167450595
6-(4-ethoxyphenyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide
CID 171771765
6-(4-ethoxyphenyl)-N-[(4-fluoro-3,5-dimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide
CID 175559902
5-chloro-N-[(3,5-dimethoxyphenyl)methylideneamino]-6-(4-ethoxyphenyl)pyrazine-2-carboxamide
CID 175559849
N-[(2,5-dimethoxyphenyl)methylideneamino]-6-(4-ethoxyphenyl)pyrazine-2-carboxamide
CID 175559864
6-(4-methoxyphenyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide
CID 167450912
N-[(E)-(4-chlorophenyl)methylideneamino]-6-(4-methoxyphenyl)pyrazine-2-carboxamide
CID 167450793
N-[(3,5-dimethoxyphenyl)methylideneamino]-6-(4-ethoxyphenyl)-4-fluoropyridine-2-carboxamide
CID 174239572

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-ethoxyphenyl)-N-[(3,5-dimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide?
The IUPAC name of 6-(3-chloro-4-ethoxyphenyl)-N-[(3,5-dimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide (CID 175559840) is 6-(3-chloro-4-ethoxyphenyl)-N-[(3,5-dimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide.
What is the SMILES notation for 6-(3-chloro-4-ethoxyphenyl)-N-[(3,5-dimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide?
The canonical SMILES for 6-(3-chloro-4-ethoxyphenyl)-N-[(3,5-dimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide is CCOc1ccc(-c2cncc(C(=O)NN=Cc3cc(OC)cc(OC)c3)n2)cc1Cl.
What is the InChIKey of 6-(3-chloro-4-ethoxyphenyl)-N-[(3,5-dimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide?
The InChIKey is AOAGKSSQGPUXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4/c1-4-31-21-6-5-15(9-18(21)23)19-12-24-13-20(26-19)22(28)27-25-11-14-7-16(29-2)10-17(8-14)30-3/h5-13H,4H2,1-3H3,(H,27,28).
What are the key properties of 6-(3-chloro-4-ethoxyphenyl)-N-[(3,5-dimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide?
6-(3-chloro-4-ethoxyphenyl)-N-[(3,5-dimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide has a molecular weight of 440.89 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-ethoxyphenyl)-N-[(3,5-dimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide is sourced from PubChem (CID 175559840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).