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

C23H25ClN2O5 — CID 126309772

IUPACN-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-propoxybenzamide
SMILESC#CCOc1c(Cl)cc(/C=N/NC(=O)c2ccc(OCCC)c(OCC)c2)cc1OC
InChIInChI=1S/C23H25ClN2O5/c1-5-10-30-19-9-8-17(14-20(19)29-7-3)23(27)26-25-15-16-12-18(24)22(31-11-6-2)21(13-16)28-4/h2,8-9,12-15H,5,7,10-11H2,1,3-4H3,(H,26,27)/b25-15+
InChIKeyNSNIKDVNBDFEJF-MFKUBSTISA-N
MW444.92 g/mol
LogP4.31
Rot. Bonds11

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

N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-propoxybenzamide (PubChem CID 126309772) has the molecular formula C23H25ClN2O5 and a molecular weight of 444.92 g/mol. Its IUPAC name is N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-propoxybenzamide
PubChem CID126309772
Molecular FormulaC23H25ClN2O5
Molecular Weight444.92 g/mol
Exact Mass444.15
IUPAC NameN-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-propoxybenzamide
SMILESC#CCOc1c(Cl)cc(/C=N/NC(=O)c2ccc(OCCC)c(OCC)c2)cc1OC
InChIInChI=1S/C23H25ClN2O5/c1-5-10-30-19-9-8-17(14-20(19)29-7-3)23(27)26-25-15-16-12-18(24)22(31-11-6-2)21(13-16)28-4/h2,8-9,12-15H,5,7,10-11H2,1,3-4H3,(H,26,27)/b25-15+
InChIKeyNSNIKDVNBDFEJF-MFKUBSTISA-N
XLogP4.31
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 54.31
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126330861
N-[(E)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126341638
N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 133169499
N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126322868
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126343051
3-ethoxy-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 126320076
3-ethoxy-N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 126324922
N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126326152
N-[(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126317717
N-[(E)-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126341960
N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126338900
N-[(E)-(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126327184

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-propoxybenzamide?
The IUPAC name of N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-propoxybenzamide (CID 126309772) is N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-propoxybenzamide.
What is the SMILES notation for N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-propoxybenzamide?
The canonical SMILES for N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-propoxybenzamide is C#CCOc1c(Cl)cc(/C=N/NC(=O)c2ccc(OCCC)c(OCC)c2)cc1OC.
What is the InChIKey of N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-propoxybenzamide?
The InChIKey is NSNIKDVNBDFEJF-MFKUBSTISA-N. The full InChI is InChI=1S/C23H25ClN2O5/c1-5-10-30-19-9-8-17(14-20(19)29-7-3)23(27)26-25-15-16-12-18(24)22(31-11-6-2)21(13-16)28-4/h2,8-9,12-15H,5,7,10-11H2,1,3-4H3,(H,26,27)/b25-15+.
What are the key properties of N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-propoxybenzamide?
N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-propoxybenzamide has a molecular weight of 444.92 g/mol, XLogP of 4.31, 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-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-propoxybenzamide is sourced from PubChem (CID 126309772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).