N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine

C21H27ClN2O4 — CID 133169228

IUPACN-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
SMILESCCCOc1c(Cl)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OCC
InChIInChI=1S/C21H27ClN2O4/c1-5-9-28-21-17(22)10-16(12-20(21)27-6-2)14-24-23-13-15-7-8-18(25-3)19(11-15)26-4/h7-8,10-12,14,23H,5-6,9,13H2,1-4H3/b24-14+
InChIKeyFFILETVTRWMHLT-ZVHZXABRSA-N
MW406.91 g/mol
LogP4.67
Rot. Bonds11

About N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine

N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine (PubChem CID 133169228) has the molecular formula C21H27ClN2O4 and a molecular weight of 406.91 g/mol. Its IUPAC name is N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
PubChem CID133169228
Molecular FormulaC21H27ClN2O4
Molecular Weight406.91 g/mol
Exact Mass406.17
IUPAC NameN-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
SMILESCCCOc1c(Cl)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OCC
InChIInChI=1S/C21H27ClN2O4/c1-5-9-28-21-17(22)10-16(12-20(21)27-6-2)14-24-23-13-15-7-8-18(25-3)19(11-15)26-4/h7-8,10-12,14,23H,5-6,9,13H2,1-4H3/b24-14+
InChIKeyFFILETVTRWMHLT-ZVHZXABRSA-N
XLogP4.67
TPSA61.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 133169220
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 99945077
1-(3,4-dimethoxyphenyl)-N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]methanamine
CID 92658176
1-(3,4-dimethoxyphenyl)-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]methanamine
CID 92658538
N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 99945092
4-chloro-N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]aniline
CID 110506129
1-(3,4-dimethoxyphenyl)-N-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]methanamine
CID 133169319
N-[(Z)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 99945177
N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060280
N-[(E)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126341638
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 99945184
N-[(Z)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29148370

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?
The IUPAC name of N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine (CID 133169228) is N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine.
What is the SMILES notation for N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?
The canonical SMILES for N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine is CCCOc1c(Cl)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OCC.
What is the InChIKey of N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?
The InChIKey is FFILETVTRWMHLT-ZVHZXABRSA-N. The full InChI is InChI=1S/C21H27ClN2O4/c1-5-9-28-21-17(22)10-16(12-20(21)27-6-2)14-24-23-13-15-7-8-18(25-3)19(11-15)26-4/h7-8,10-12,14,23H,5-6,9,13H2,1-4H3/b24-14+.
What are the key properties of N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?
N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine has a molecular weight of 406.91 g/mol, XLogP of 4.67, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine is sourced from PubChem (CID 133169228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).