3-chloro-4-methyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide

C18H17ClN2O2 — CID 126062015

IUPAC3-chloro-4-methyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide
SMILESC=CCOc1ccc(/C=N\NC(=O)c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C18H17ClN2O2/c1-3-10-23-16-8-5-14(6-9-16)12-20-21-18(22)15-7-4-13(2)17(19)11-15/h3-9,11-12H,1,10H2,2H3,(H,21,22)/b20-12-
InChIKeyZVTKFSQDKHCEMZ-NDENLUEZSA-N
MW328.80 g/mol
LogP3.98
Rot. Bonds6

About 3-chloro-4-methyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide

3-chloro-4-methyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide (PubChem CID 126062015) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-chloro-4-methyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide
PubChem CID126062015
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Name3-chloro-4-methyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide
SMILESC=CCOc1ccc(/C=N\NC(=O)c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C18H17ClN2O2/c1-3-10-23-16-8-5-14(6-9-16)12-20-21-18(22)15-7-4-13(2)17(19)11-15/h3-9,11-12H,1,10H2,2H3,(H,21,22)/b20-12-
InChIKeyZVTKFSQDKHCEMZ-NDENLUEZSA-N
XLogP3.98
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-prop-2-enoxy-N-[[4-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide
CID 4926312
3-chloro-4-methyl-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 126061831
4-chloro-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 6006510
3-chloro-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 94847752
3-ethoxy-4-prop-2-enoxy-N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 126336930
N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-prop-2-enoxybenzamide
CID 135588976
N-[(4-bromophenyl)methylideneamino]-4-prop-2-enoxybenzamide
CID 4925636
N-(benzylideneamino)-4-prop-2-enoxybenzamide
CID 4925725
N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide
CID 45054949
4-[(4-methylphenyl)methoxy]-N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 51061114
3,4,5-trimethoxy-N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 6076839
2-methyl-N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 19061066

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 3-chloro-4-methyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide (CID 126062015) is 3-chloro-4-methyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-chloro-4-methyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-chloro-4-methyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide is C=CCOc1ccc(/C=N\NC(=O)c2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of 3-chloro-4-methyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide?
The InChIKey is ZVTKFSQDKHCEMZ-NDENLUEZSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c1-3-10-23-16-8-5-14(6-9-16)12-20-21-18(22)15-7-4-13(2)17(19)11-15/h3-9,11-12H,1,10H2,2H3,(H,21,22)/b20-12-.
What are the key properties of 3-chloro-4-methyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide?
3-chloro-4-methyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide has a molecular weight of 328.80 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 126062015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).