3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[(10Z,12E)-4-methyl-1,4,8-triazacyclotrideca-8,10,12-trien-10-yl]benzaldehyde;methoxymethane

C28H44N4O3 — CID 144610605

IUPAC3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[(10Z,12E)-4-methyl-1,4,8-triazacyclotrideca-8,10,12-trien-10-yl]benzaldehyde;methoxymethane
SMILESCCN(c1cc(C2=C/C=C/NCCN(C)CCC\N=C\2)cc(C=O)c1C)C1CCOCC1.COC
InChIInChI=1S/C26H38N4O2.C2H6O/c1-4-30(25-8-15-32-16-9-25)26-18-23(17-24(20-31)21(26)2)22-7-5-10-27-12-14-29(3)13-6-11-28-19-22;1-3-2/h5,7,10,17-20,25,27H,4,6,8-9,11-16H2,1-3H3;1-2H3/b10-5+,22-7+,28-19+;
InChIKeyOAIVQZNOYZPWFL-CFUMQGRVSA-N
MW484.69 g/mol
LogP3.97
Rot. Bonds5

About 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[(10Z,12E)-4-methyl-1,4,8-triazacyclotrideca-8,10,12-trien-10-yl]benzaldehyde;methoxymethane

3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[(10Z,12E)-4-methyl-1,4,8-triazacyclotrideca-8,10,12-trien-10-yl]benzaldehyde;methoxymethane (PubChem CID 144610605) has the molecular formula C28H44N4O3 and a molecular weight of 484.69 g/mol. Its IUPAC name is 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[(10Z,12E)-4-methyl-1,4,8-triazacyclotrideca-8,10,12-trien-10-yl]benzaldehyde;methoxymethane.

Molecular Properties

Compound Name3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[(10Z,12E)-4-methyl-1,4,8-triazacyclotrideca-8,10,12-trien-10-yl]benzaldehyde;methoxymethane
PubChem CID144610605
Molecular FormulaC28H44N4O3
Molecular Weight484.69 g/mol
Exact Mass484.34
IUPAC Name3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[(10Z,12E)-4-methyl-1,4,8-triazacyclotrideca-8,10,12-trien-10-yl]benzaldehyde;methoxymethane
SMILESCCN(c1cc(C2=C/C=C/NCCN(C)CCC\N=C\2)cc(C=O)c1C)C1CCOCC1.COC
InChIInChI=1S/C26H38N4O2.C2H6O/c1-4-30(25-8-15-32-16-9-25)26-18-23(17-24(20-31)21(26)2)22-7-5-10-27-12-14-29(3)13-6-11-28-19-22;1-3-2/h5,7,10,17-20,25,27H,4,6,8-9,11-16H2,1-3H3;1-2H3/b10-5+,22-7+,28-19+;
InChIKeyOAIVQZNOYZPWFL-CFUMQGRVSA-N
XLogP3.97
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.69
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[(10Z,12E)-4-methyl-1,4,8-triazacyclotrideca-8,10,12-trien-10-yl]benzaldehyde;methoxymethane?
The IUPAC name of 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[(10Z,12E)-4-methyl-1,4,8-triazacyclotrideca-8,10,12-trien-10-yl]benzaldehyde;methoxymethane (CID 144610605) is 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[(10Z,12E)-4-methyl-1,4,8-triazacyclotrideca-8,10,12-trien-10-yl]benzaldehyde;methoxymethane.
What is the SMILES notation for 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[(10Z,12E)-4-methyl-1,4,8-triazacyclotrideca-8,10,12-trien-10-yl]benzaldehyde;methoxymethane?
The canonical SMILES for 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[(10Z,12E)-4-methyl-1,4,8-triazacyclotrideca-8,10,12-trien-10-yl]benzaldehyde;methoxymethane is CCN(c1cc(C2=C/C=C/NCCN(C)CCC\N=C\2)cc(C=O)c1C)C1CCOCC1.COC.
What is the InChIKey of 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[(10Z,12E)-4-methyl-1,4,8-triazacyclotrideca-8,10,12-trien-10-yl]benzaldehyde;methoxymethane?
The InChIKey is OAIVQZNOYZPWFL-CFUMQGRVSA-N. The full InChI is InChI=1S/C26H38N4O2.C2H6O/c1-4-30(25-8-15-32-16-9-25)26-18-23(17-24(20-31)21(26)2)22-7-5-10-27-12-14-29(3)13-6-11-28-19-22;1-3-2/h5,7,10,17-20,25,27H,4,6,8-9,11-16H2,1-3H3;1-2H3/b10-5+,22-7+,28-19+;.
What are the key properties of 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[(10Z,12E)-4-methyl-1,4,8-triazacyclotrideca-8,10,12-trien-10-yl]benzaldehyde;methoxymethane?
3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[(10Z,12E)-4-methyl-1,4,8-triazacyclotrideca-8,10,12-trien-10-yl]benzaldehyde;methoxymethane has a molecular weight of 484.69 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[(10Z,12E)-4-methyl-1,4,8-triazacyclotrideca-8,10,12-trien-10-yl]benzaldehyde;methoxymethane is sourced from PubChem (CID 144610605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).