N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine

C22H21ClN2O2 — CID 17245586

IUPACN-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
SMILESCOc1ccccc1CN/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H21ClN2O2/c1-26-22-5-3-2-4-19(22)15-25-24-14-17-8-12-21(13-9-17)27-16-18-6-10-20(23)11-7-18/h2-14,25H,15-16H2,1H3/b24-14+
InChIKeyVTXMPZYSWWAWEM-ZVHZXABRSA-N
MW380.88 g/mol
LogP5.05
Rot. Bonds8

About N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine

N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine (PubChem CID 17245586) has the molecular formula C22H21ClN2O2 and a molecular weight of 380.88 g/mol. Its IUPAC name is N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
PubChem CID17245586
Molecular FormulaC22H21ClN2O2
Molecular Weight380.88 g/mol
Exact Mass380.13
IUPAC NameN-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
SMILESCOc1ccccc1CN/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H21ClN2O2/c1-26-22-5-3-2-4-19(22)15-25-24-14-17-8-12-21(13-9-17)27-16-18-6-10-20(23)11-7-18/h2-14,25H,15-16H2,1H3/b24-14+
InChIKeyVTXMPZYSWWAWEM-ZVHZXABRSA-N
XLogP5.05
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.88
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
The IUPAC name of N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine (CID 17245586) is N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine.
What is the SMILES notation for N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
The canonical SMILES for N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine is COc1ccccc1CN/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
The InChIKey is VTXMPZYSWWAWEM-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H21ClN2O2/c1-26-22-5-3-2-4-19(22)15-25-24-14-17-8-12-21(13-9-17)27-16-18-6-10-20(23)11-7-18/h2-14,25H,15-16H2,1H3/b24-14+.
What are the key properties of N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine has a molecular weight of 380.88 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine is sourced from PubChem (CID 17245586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).