2-[2,4-dimethyl-6-(oxolan-3-yl)phenoxy]-N-methyl-N-[[4-(2-methyliminoethyl)phenyl]methylideneamino]acetamide

C25H31N3O3 — CID 123235926

IUPAC2-[2,4-dimethyl-6-(oxolan-3-yl)phenoxy]-N-methyl-N-[[4-(2-methyliminoethyl)phenyl]methylideneamino]acetamide
SMILESC/N=C/Cc1ccc(C=NN(C)C(=O)COc2c(C)cc(C)cc2C2CCOC2)cc1
InChIInChI=1S/C25H31N3O3/c1-18-13-19(2)25(23(14-18)22-10-12-30-16-22)31-17-24(29)28(4)27-15-21-7-5-20(6-8-21)9-11-26-3/h5-8,11,13-15,22H,9-10,12,16-17H2,1-4H3/b26-11+,27-15?
InChIKeyVNCILRZTTHZOKK-XTMOSKQZSA-N
MW421.54 g/mol
LogP3.92
Rot. Bonds8

About 2-[2,4-dimethyl-6-(oxolan-3-yl)phenoxy]-N-methyl-N-[[4-(2-methyliminoethyl)phenyl]methylideneamino]acetamide

2-[2,4-dimethyl-6-(oxolan-3-yl)phenoxy]-N-methyl-N-[[4-(2-methyliminoethyl)phenyl]methylideneamino]acetamide (PubChem CID 123235926) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-[2,4-dimethyl-6-(oxolan-3-yl)phenoxy]-N-methyl-N-[[4-(2-methyliminoethyl)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[2,4-dimethyl-6-(oxolan-3-yl)phenoxy]-N-methyl-N-[[4-(2-methyliminoethyl)phenyl]methylideneamino]acetamide
PubChem CID123235926
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name2-[2,4-dimethyl-6-(oxolan-3-yl)phenoxy]-N-methyl-N-[[4-(2-methyliminoethyl)phenyl]methylideneamino]acetamide
SMILESC/N=C/Cc1ccc(C=NN(C)C(=O)COc2c(C)cc(C)cc2C2CCOC2)cc1
InChIInChI=1S/C25H31N3O3/c1-18-13-19(2)25(23(14-18)22-10-12-30-16-22)31-17-24(29)28(4)27-15-21-7-5-20(6-8-21)9-11-26-3/h5-8,11,13-15,22H,9-10,12,16-17H2,1-4H3/b26-11+,27-15?
InChIKeyVNCILRZTTHZOKK-XTMOSKQZSA-N
XLogP3.92
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dimethyl-6-(oxolan-3-yl)phenoxy]-N-methyl-N-[[4-(2-methyliminoethyl)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[2,4-dimethyl-6-(oxolan-3-yl)phenoxy]-N-methyl-N-[[4-(2-methyliminoethyl)phenyl]methylideneamino]acetamide (CID 123235926) is 2-[2,4-dimethyl-6-(oxolan-3-yl)phenoxy]-N-methyl-N-[[4-(2-methyliminoethyl)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[2,4-dimethyl-6-(oxolan-3-yl)phenoxy]-N-methyl-N-[[4-(2-methyliminoethyl)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[2,4-dimethyl-6-(oxolan-3-yl)phenoxy]-N-methyl-N-[[4-(2-methyliminoethyl)phenyl]methylideneamino]acetamide is C/N=C/Cc1ccc(C=NN(C)C(=O)COc2c(C)cc(C)cc2C2CCOC2)cc1.
What is the InChIKey of 2-[2,4-dimethyl-6-(oxolan-3-yl)phenoxy]-N-methyl-N-[[4-(2-methyliminoethyl)phenyl]methylideneamino]acetamide?
The InChIKey is VNCILRZTTHZOKK-XTMOSKQZSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-18-13-19(2)25(23(14-18)22-10-12-30-16-22)31-17-24(29)28(4)27-15-21-7-5-20(6-8-21)9-11-26-3/h5-8,11,13-15,22H,9-10,12,16-17H2,1-4H3/b26-11+,27-15?.
What are the key properties of 2-[2,4-dimethyl-6-(oxolan-3-yl)phenoxy]-N-methyl-N-[[4-(2-methyliminoethyl)phenyl]methylideneamino]acetamide?
2-[2,4-dimethyl-6-(oxolan-3-yl)phenoxy]-N-methyl-N-[[4-(2-methyliminoethyl)phenyl]methylideneamino]acetamide has a molecular weight of 421.54 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dimethyl-6-(oxolan-3-yl)phenoxy]-N-methyl-N-[[4-(2-methyliminoethyl)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 123235926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).