N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide

C20H21ClN2O4 — CID 126319051

IUPACN-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N/N=C/c2ccc(OCC)c(Cl)c2)cc1OC
InChIInChI=1S/C20H21ClN2O4/c1-4-10-27-18-9-7-15(12-19(18)25-3)20(24)23-22-13-14-6-8-17(26-5-2)16(21)11-14/h4,6-9,11-13H,1,5,10H2,2-3H3,(H,23,24)/b22-13+
InChIKeyOFWBSSHQKNVESU-LPYMAVHISA-N
MW388.85 g/mol
LogP4.08
Rot. Bonds9

About N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide

N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide (PubChem CID 126319051) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide.

Molecular Properties

Compound NameN-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
PubChem CID126319051
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC NameN-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N/N=C/c2ccc(OCC)c(Cl)c2)cc1OC
InChIInChI=1S/C20H21ClN2O4/c1-4-10-27-18-9-7-15(12-19(18)25-3)20(24)23-22-13-14-6-8-17(26-5-2)16(21)11-14/h4,6-9,11-13H,1,5,10H2,2-3H3,(H,23,24)/b22-13+
InChIKeyOFWBSSHQKNVESU-LPYMAVHISA-N
XLogP4.08
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-4-ethoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 126333569
N-[(E)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 137143665
N-[(E)-[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126326519
N-[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 126324368
N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126317235
N-[(E)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126316989
N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126319121
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 137143662
4-[[2-chloro-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126323080
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126324627
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126315956
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126319509

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide?
The IUPAC name of N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide (CID 126319051) is N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide.
What is the SMILES notation for N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide?
The canonical SMILES for N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)N/N=C/c2ccc(OCC)c(Cl)c2)cc1OC.
What is the InChIKey of N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide?
The InChIKey is OFWBSSHQKNVESU-LPYMAVHISA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-4-10-27-18-9-7-15(12-19(18)25-3)20(24)23-22-13-14-6-8-17(26-5-2)16(21)11-14/h4,6-9,11-13H,1,5,10H2,2-3H3,(H,23,24)/b22-13+.
What are the key properties of N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide?
N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide has a molecular weight of 388.85 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide is sourced from PubChem (CID 126319051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).