2-chloro-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide

C17H17ClN2O2 — CID 6904308

IUPAC2-chloro-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide
SMILESCC(C)Oc1ccccc1/C=N/NC(=O)c1ccccc1Cl
InChIInChI=1S/C17H17ClN2O2/c1-12(2)22-16-10-6-3-7-13(16)11-19-20-17(21)14-8-4-5-9-15(14)18/h3-12H,1-2H3,(H,20,21)/b19-11+
InChIKeyLVQFLXDTNBWCLE-YBFXNURJSA-N
MW316.79 g/mol
LogP3.89
Rot. Bonds5

About 2-chloro-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide

2-chloro-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide (PubChem CID 6904308) has the molecular formula C17H17ClN2O2 and a molecular weight of 316.79 g/mol. Its IUPAC name is 2-chloro-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide
PubChem CID6904308
Molecular FormulaC17H17ClN2O2
Molecular Weight316.79 g/mol
Exact Mass316.10
IUPAC Name2-chloro-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide
SMILESCC(C)Oc1ccccc1/C=N/NC(=O)c1ccccc1Cl
InChIInChI=1S/C17H17ClN2O2/c1-12(2)22-16-10-6-3-7-13(16)11-19-20-17(21)14-8-4-5-9-15(14)18/h3-12H,1-2H3,(H,20,21)/b19-11+
InChIKeyLVQFLXDTNBWCLE-YBFXNURJSA-N
XLogP3.89
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide?
The IUPAC name of 2-chloro-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide (CID 6904308) is 2-chloro-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 2-chloro-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 2-chloro-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide is CC(C)Oc1ccccc1/C=N/NC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide?
The InChIKey is LVQFLXDTNBWCLE-YBFXNURJSA-N. The full InChI is InChI=1S/C17H17ClN2O2/c1-12(2)22-16-10-6-3-7-13(16)11-19-20-17(21)14-8-4-5-9-15(14)18/h3-12H,1-2H3,(H,20,21)/b19-11+.
What are the key properties of 2-chloro-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide?
2-chloro-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide has a molecular weight of 316.79 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 6904308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).