N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide

C22H23ClN2O4 — CID 133169499

IUPACN-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
SMILESC#CCOc1c(Cl)cc(/C=N/NC(=O)c2ccc(OCCC)cc2)cc1OCC
InChIInChI=1S/C22H23ClN2O4/c1-4-11-28-18-9-7-17(8-10-18)22(26)25-24-15-16-13-19(23)21(29-12-5-2)20(14-16)27-6-3/h2,7-10,13-15H,4,6,11-12H2,1,3H3,(H,25,26)/b24-15+
InChIKeyWFENJJWCCIQFBX-BUVRLJJBSA-N
MW414.89 g/mol
LogP4.30
Rot. Bonds10

About N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide

N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide (PubChem CID 133169499) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
PubChem CID133169499
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC NameN-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
SMILESC#CCOc1c(Cl)cc(/C=N/NC(=O)c2ccc(OCCC)cc2)cc1OCC
InChIInChI=1S/C22H23ClN2O4/c1-4-11-28-18-9-7-17(8-10-18)22(26)25-24-15-16-13-19(23)21(29-12-5-2)20(14-16)27-6-3/h2,7-10,13-15H,4,6,11-12H2,1,3H3,(H,25,26)/b24-15+
InChIKeyWFENJJWCCIQFBX-BUVRLJJBSA-N
XLogP4.30
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.30
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92659188
N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126309772
N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148888
N-[(Z)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92659144
N-[(E)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126341638
N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dimethoxybenzamide
CID 3999542
N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 110509413
N-[1-[2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 3915557
N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 137085188
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-propoxybenzamide
CID 133169492
N-[(Z)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92659125
N-[(E)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-propoxybenzamide
CID 133169757

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide?
The IUPAC name of N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide (CID 133169499) is N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide.
What is the SMILES notation for N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide?
The canonical SMILES for N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide is C#CCOc1c(Cl)cc(/C=N/NC(=O)c2ccc(OCCC)cc2)cc1OCC.
What is the InChIKey of N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide?
The InChIKey is WFENJJWCCIQFBX-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-4-11-28-18-9-7-17(8-10-18)22(26)25-24-15-16-13-19(23)21(29-12-5-2)20(14-16)27-6-3/h2,7-10,13-15H,4,6,11-12H2,1,3H3,(H,25,26)/b24-15+.
What are the key properties of N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide?
N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide has a molecular weight of 414.89 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide is sourced from PubChem (CID 133169499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).