4-N-[5-(4-ethoxy-3-methoxyphenyl)-1-(oxan-2-yl)-1,2,4-triazol-3-yl]-2-methanimidoyl-1-N-(oxan-2-yl)benzene-1,4-diamine

C28H36N6O4 — CID 167157758

IUPAC4-N-[5-(4-ethoxy-3-methoxyphenyl)-1-(oxan-2-yl)-1,2,4-triazol-3-yl]-2-methanimidoyl-1-N-(oxan-2-yl)benzene-1,4-diamine
SMILES[H]/N=C/c1cc(Nc2nc(-c3ccc(OCC)c(OC)c3)n(C3CCCCO3)n2)ccc1NC1CCCCO1
InChIInChI=1S/C28H36N6O4/c1-3-36-23-13-10-19(17-24(23)35-2)27-32-28(33-34(27)26-9-5-7-15-38-26)30-21-11-12-22(20(16-21)18-29)31-25-8-4-6-14-37-25/h10-13,16-18,25-26,29,31H,3-9,14-15H2,1-2H3,(H,30,33)/b29-18+
InChIKeyCHHJYNUVHITRQH-RDRPBHBLSA-N
MW520.63 g/mol
LogP5.73
Rot. Bonds10

About 4-N-[5-(4-ethoxy-3-methoxyphenyl)-1-(oxan-2-yl)-1,2,4-triazol-3-yl]-2-methanimidoyl-1-N-(oxan-2-yl)benzene-1,4-diamine

4-N-[5-(4-ethoxy-3-methoxyphenyl)-1-(oxan-2-yl)-1,2,4-triazol-3-yl]-2-methanimidoyl-1-N-(oxan-2-yl)benzene-1,4-diamine (PubChem CID 167157758) has the molecular formula C28H36N6O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is 4-N-[5-(4-ethoxy-3-methoxyphenyl)-1-(oxan-2-yl)-1,2,4-triazol-3-yl]-2-methanimidoyl-1-N-(oxan-2-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-(4-ethoxy-3-methoxyphenyl)-1-(oxan-2-yl)-1,2,4-triazol-3-yl]-2-methanimidoyl-1-N-(oxan-2-yl)benzene-1,4-diamine
PubChem CID167157758
Molecular FormulaC28H36N6O4
Molecular Weight520.63 g/mol
Exact Mass520.28
IUPAC Name4-N-[5-(4-ethoxy-3-methoxyphenyl)-1-(oxan-2-yl)-1,2,4-triazol-3-yl]-2-methanimidoyl-1-N-(oxan-2-yl)benzene-1,4-diamine
SMILES[H]/N=C/c1cc(Nc2nc(-c3ccc(OCC)c(OC)c3)n(C3CCCCO3)n2)ccc1NC1CCCCO1
InChIInChI=1S/C28H36N6O4/c1-3-36-23-13-10-19(17-24(23)35-2)27-32-28(33-34(27)26-9-5-7-15-38-26)30-21-11-12-22(20(16-21)18-29)31-25-8-4-6-14-37-25/h10-13,16-18,25-26,29,31H,3-9,14-15H2,1-2H3,(H,30,33)/b29-18+
InChIKeyCHHJYNUVHITRQH-RDRPBHBLSA-N
XLogP5.73
TPSA115.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-(4-ethoxy-3-methoxyphenyl)-1-(oxan-2-yl)-1,2,4-triazol-3-yl]-2-methanimidoyl-1-N-(oxan-2-yl)benzene-1,4-diamine?
The IUPAC name of 4-N-[5-(4-ethoxy-3-methoxyphenyl)-1-(oxan-2-yl)-1,2,4-triazol-3-yl]-2-methanimidoyl-1-N-(oxan-2-yl)benzene-1,4-diamine (CID 167157758) is 4-N-[5-(4-ethoxy-3-methoxyphenyl)-1-(oxan-2-yl)-1,2,4-triazol-3-yl]-2-methanimidoyl-1-N-(oxan-2-yl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-[5-(4-ethoxy-3-methoxyphenyl)-1-(oxan-2-yl)-1,2,4-triazol-3-yl]-2-methanimidoyl-1-N-(oxan-2-yl)benzene-1,4-diamine?
The canonical SMILES for 4-N-[5-(4-ethoxy-3-methoxyphenyl)-1-(oxan-2-yl)-1,2,4-triazol-3-yl]-2-methanimidoyl-1-N-(oxan-2-yl)benzene-1,4-diamine is [H]/N=C/c1cc(Nc2nc(-c3ccc(OCC)c(OC)c3)n(C3CCCCO3)n2)ccc1NC1CCCCO1.
What is the InChIKey of 4-N-[5-(4-ethoxy-3-methoxyphenyl)-1-(oxan-2-yl)-1,2,4-triazol-3-yl]-2-methanimidoyl-1-N-(oxan-2-yl)benzene-1,4-diamine?
The InChIKey is CHHJYNUVHITRQH-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H36N6O4/c1-3-36-23-13-10-19(17-24(23)35-2)27-32-28(33-34(27)26-9-5-7-15-38-26)30-21-11-12-22(20(16-21)18-29)31-25-8-4-6-14-37-25/h10-13,16-18,25-26,29,31H,3-9,14-15H2,1-2H3,(H,30,33)/b29-18+.
What are the key properties of 4-N-[5-(4-ethoxy-3-methoxyphenyl)-1-(oxan-2-yl)-1,2,4-triazol-3-yl]-2-methanimidoyl-1-N-(oxan-2-yl)benzene-1,4-diamine?
4-N-[5-(4-ethoxy-3-methoxyphenyl)-1-(oxan-2-yl)-1,2,4-triazol-3-yl]-2-methanimidoyl-1-N-(oxan-2-yl)benzene-1,4-diamine has a molecular weight of 520.63 g/mol, XLogP of 5.73, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-(4-ethoxy-3-methoxyphenyl)-1-(oxan-2-yl)-1,2,4-triazol-3-yl]-2-methanimidoyl-1-N-(oxan-2-yl)benzene-1,4-diamine is sourced from PubChem (CID 167157758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).