N-[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide

C21H23ClN2O5 — CID 126324368

IUPACN-[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
SMILESC=CCOc1c(Cl)cc(/C=N/NC(=O)c2ccc(OC)c(OC)c2)cc1OCC
InChIInChI=1S/C21H23ClN2O5/c1-5-9-29-20-16(22)10-14(11-19(20)28-6-2)13-23-24-21(25)15-7-8-17(26-3)18(12-15)27-4/h5,7-8,10-13H,1,6,9H2,2-4H3,(H,24,25)/b23-13+
InChIKeyXSWXKGKTRBATKY-YDZHTSKRSA-N
MW418.88 g/mol
LogP4.08
Rot. Bonds10

About N-[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide

N-[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide (PubChem CID 126324368) has the molecular formula C21H23ClN2O5 and a molecular weight of 418.88 g/mol. Its IUPAC name is N-[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
PubChem CID126324368
Molecular FormulaC21H23ClN2O5
Molecular Weight418.88 g/mol
Exact Mass418.13
IUPAC NameN-[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
SMILESC=CCOc1c(Cl)cc(/C=N/NC(=O)c2ccc(OC)c(OC)c2)cc1OCC
InChIInChI=1S/C21H23ClN2O5/c1-5-9-29-20-16(22)10-14(11-19(20)28-6-2)13-23-24-21(25)15-7-8-17(26-3)18(12-15)27-4/h5,7-8,10-13H,1,6,9H2,2-4H3,(H,24,25)/b23-13+
InChIKeyXSWXKGKTRBATKY-YDZHTSKRSA-N
XLogP4.08
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126317717
N-[(E)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126341638
N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126319051
4-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 126329471
N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 126333569
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 137143662
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 137160364
N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126331394
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126328953
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126318858
2-[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 126340491
N-[(E)-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126312281

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide?
The IUPAC name of N-[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide (CID 126324368) is N-[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide is C=CCOc1c(Cl)cc(/C=N/NC(=O)c2ccc(OC)c(OC)c2)cc1OCC.
What is the InChIKey of N-[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide?
The InChIKey is XSWXKGKTRBATKY-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H23ClN2O5/c1-5-9-29-20-16(22)10-14(11-19(20)28-6-2)13-23-24-21(25)15-7-8-17(26-3)18(12-15)27-4/h5,7-8,10-13H,1,6,9H2,2-4H3,(H,24,25)/b23-13+.
What are the key properties of N-[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide?
N-[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide has a molecular weight of 418.88 g/mol, XLogP of 4.08, 10 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-prop-2-enoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide is sourced from PubChem (CID 126324368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).