2-[(E)-3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]prop-2-enimidoyl]aniline

C22H27N3O — CID 137382682

IUPAC2-[(E)-3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]prop-2-enimidoyl]aniline
SMILES[H]/N=C(\C=C\c1ccc(CN2CC(C)OC(C)C2)cc1)c1ccccc1N
InChIInChI=1S/C22H27N3O/c1-16-13-25(14-17(2)26-16)15-19-9-7-18(8-10-19)11-12-22(24)20-5-3-4-6-21(20)23/h3-12,16-17,24H,13-15,23H2,1-2H3/b12-11+,24-22+
InChIKeyUCRAAHSEKLPHQD-IZYVAKMGSA-N
MW349.48 g/mol
LogP3.96
Rot. Bonds5

About 2-[(E)-3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]prop-2-enimidoyl]aniline

2-[(E)-3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]prop-2-enimidoyl]aniline (PubChem CID 137382682) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is 2-[(E)-3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]prop-2-enimidoyl]aniline.

Molecular Properties

Compound Name2-[(E)-3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]prop-2-enimidoyl]aniline
PubChem CID137382682
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name2-[(E)-3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]prop-2-enimidoyl]aniline
SMILES[H]/N=C(\C=C\c1ccc(CN2CC(C)OC(C)C2)cc1)c1ccccc1N
InChIInChI=1S/C22H27N3O/c1-16-13-25(14-17(2)26-16)15-19-9-7-18(8-10-19)11-12-22(24)20-5-3-4-6-21(20)23/h3-12,16-17,24H,13-15,23H2,1-2H3/b12-11+,24-22+
InChIKeyUCRAAHSEKLPHQD-IZYVAKMGSA-N
XLogP3.96
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(E)-3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]prop-2-enimidoyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]prop-2-enimidoyl]aniline?
The IUPAC name of 2-[(E)-3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]prop-2-enimidoyl]aniline (CID 137382682) is 2-[(E)-3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]prop-2-enimidoyl]aniline.
What is the SMILES notation for 2-[(E)-3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]prop-2-enimidoyl]aniline?
The canonical SMILES for 2-[(E)-3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]prop-2-enimidoyl]aniline is [H]/N=C(\C=C\c1ccc(CN2CC(C)OC(C)C2)cc1)c1ccccc1N.
What is the InChIKey of 2-[(E)-3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]prop-2-enimidoyl]aniline?
The InChIKey is UCRAAHSEKLPHQD-IZYVAKMGSA-N. The full InChI is InChI=1S/C22H27N3O/c1-16-13-25(14-17(2)26-16)15-19-9-7-18(8-10-19)11-12-22(24)20-5-3-4-6-21(20)23/h3-12,16-17,24H,13-15,23H2,1-2H3/b12-11+,24-22+.
What are the key properties of 2-[(E)-3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]prop-2-enimidoyl]aniline?
2-[(E)-3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]prop-2-enimidoyl]aniline has a molecular weight of 349.48 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]prop-2-enimidoyl]aniline is sourced from PubChem (CID 137382682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).