N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]methanamine;6-(4-ethoxyphenyl)pyrazine-2-carbaldehyde

C23H26N4O4 — CID 167450952

IUPACN-[(E)-(3,5-dimethoxyphenyl)methylideneamino]methanamine;6-(4-ethoxyphenyl)pyrazine-2-carbaldehyde
SMILESCCOc1ccc(-c2cncc(C=O)n2)cc1.CN/N=C/c1cc(OC)cc(OC)c1
InChIInChI=1S/C13H12N2O2.C10H14N2O2/c1-2-17-12-5-3-10(4-6-12)13-8-14-7-11(9-16)15-13;1-11-12-7-8-4-9(13-2)6-10(5-8)14-3/h3-9H,2H2,1H3;4-7,11H,1-3H3/b;12-7+
InChIKeyKZCKUAABXXNLJK-FLDSLJMSSA-N
MW422.49 g/mol
LogP3.61
Rot. Bonds8

About N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]methanamine;6-(4-ethoxyphenyl)pyrazine-2-carbaldehyde

N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]methanamine;6-(4-ethoxyphenyl)pyrazine-2-carbaldehyde (PubChem CID 167450952) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]methanamine;6-(4-ethoxyphenyl)pyrazine-2-carbaldehyde.

Molecular Properties

Compound NameN-[(E)-(3,5-dimethoxyphenyl)methylideneamino]methanamine;6-(4-ethoxyphenyl)pyrazine-2-carbaldehyde
PubChem CID167450952
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC NameN-[(E)-(3,5-dimethoxyphenyl)methylideneamino]methanamine;6-(4-ethoxyphenyl)pyrazine-2-carbaldehyde
SMILESCCOc1ccc(-c2cncc(C=O)n2)cc1.CN/N=C/c1cc(OC)cc(OC)c1
InChIInChI=1S/C13H12N2O2.C10H14N2O2/c1-2-17-12-5-3-10(4-6-12)13-8-14-7-11(9-16)15-13;1-11-12-7-8-4-9(13-2)6-10(5-8)14-3/h3-9H,2H2,1H3;4-7,11H,1-3H3/b;12-7+
InChIKeyKZCKUAABXXNLJK-FLDSLJMSSA-N
XLogP3.61
TPSA94.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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
N-[(E)-[3-[2-(dimethylamino)ethoxy]-5-methoxyphenyl]methylideneamino]-6-(4-ethoxyphenyl)pyrazine-2-carboxamide
CID 167450813
N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-6-(4-ethoxyphenyl)-3-methoxypyrazine-2-carboxamide
CID 167450792
6-(4-butoxyphenyl)-N-[(3,5-dimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide
CID 175559912
N-[(3,5-dimethoxyphenyl)methylideneamino]-6-(4-ethoxyphenyl)-4-fluoropyridine-2-carboxamide
CID 174239572
6-(4-ethoxyphenyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide
CID 171771765
5-chloro-N-[(3,5-dimethoxyphenyl)methylideneamino]-6-(4-ethoxyphenyl)pyrazine-2-carboxamide
CID 175559849
6-(4-ethoxyphenyl)-N-[(4-fluoro-3,5-dimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide
CID 175559902
6-[4-(cyclopropylmethoxy)phenyl]-N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide
CID 167450595
6-(3-chloro-4-ethoxyphenyl)-N-[(3,5-dimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide
CID 175559840
6-(4-ethoxyphenyl)-N-[(2-methoxy-4-pyridinyl)methylideneamino]pyrazine-2-carboxamide
CID 175559978
N-[(3,5-dimethoxyphenyl)methylideneamino]-6-(4-propylphenyl)pyrazine-2-carboxamide
CID 175559707

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]methanamine;6-(4-ethoxyphenyl)pyrazine-2-carbaldehyde?
The IUPAC name of N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]methanamine;6-(4-ethoxyphenyl)pyrazine-2-carbaldehyde (CID 167450952) is N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]methanamine;6-(4-ethoxyphenyl)pyrazine-2-carbaldehyde.
What is the SMILES notation for N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]methanamine;6-(4-ethoxyphenyl)pyrazine-2-carbaldehyde?
The canonical SMILES for N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]methanamine;6-(4-ethoxyphenyl)pyrazine-2-carbaldehyde is CCOc1ccc(-c2cncc(C=O)n2)cc1.CN/N=C/c1cc(OC)cc(OC)c1.
What is the InChIKey of N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]methanamine;6-(4-ethoxyphenyl)pyrazine-2-carbaldehyde?
The InChIKey is KZCKUAABXXNLJK-FLDSLJMSSA-N. The full InChI is InChI=1S/C13H12N2O2.C10H14N2O2/c1-2-17-12-5-3-10(4-6-12)13-8-14-7-11(9-16)15-13;1-11-12-7-8-4-9(13-2)6-10(5-8)14-3/h3-9H,2H2,1H3;4-7,11H,1-3H3/b;12-7+.
What are the key properties of N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]methanamine;6-(4-ethoxyphenyl)pyrazine-2-carbaldehyde?
N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]methanamine;6-(4-ethoxyphenyl)pyrazine-2-carbaldehyde has a molecular weight of 422.49 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]methanamine;6-(4-ethoxyphenyl)pyrazine-2-carbaldehyde is sourced from PubChem (CID 167450952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).