N'-(4-acetyl-2-tert-butylphenyl)-2-chloroethanimidamide

C14H19ClN2O — CID 169366148

IUPACN'-(4-acetyl-2-tert-butylphenyl)-2-chloroethanimidamide
SMILESCC(=O)c1ccc(/N=C(/N)CCl)c(C(C)(C)C)c1
InChIInChI=1S/C14H19ClN2O/c1-9(18)10-5-6-12(17-13(16)8-15)11(7-10)14(2,3)4/h5-7H,8H2,1-4H3,(H2,16,17)
InChIKeyYFKWSQYTZWBAIS-UHFFFAOYSA-N
MW266.77 g/mol
LogP3.41
Rot. Bonds3

About N'-(4-acetyl-2-tert-butylphenyl)-2-chloroethanimidamide

N'-(4-acetyl-2-tert-butylphenyl)-2-chloroethanimidamide (PubChem CID 169366148) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is N'-(4-acetyl-2-tert-butylphenyl)-2-chloroethanimidamide.

Molecular Properties

Compound NameN'-(4-acetyl-2-tert-butylphenyl)-2-chloroethanimidamide
PubChem CID169366148
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC NameN'-(4-acetyl-2-tert-butylphenyl)-2-chloroethanimidamide
SMILESCC(=O)c1ccc(/N=C(/N)CCl)c(C(C)(C)C)c1
InChIInChI=1S/C14H19ClN2O/c1-9(18)10-5-6-12(17-13(16)8-15)11(7-10)14(2,3)4/h5-7H,8H2,1-4H3,(H2,16,17)
InChIKeyYFKWSQYTZWBAIS-UHFFFAOYSA-N
XLogP3.41
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(4-acetyl-2-tert-butylphenyl)-2-chloroethanimidamide?
The IUPAC name of N'-(4-acetyl-2-tert-butylphenyl)-2-chloroethanimidamide (CID 169366148) is N'-(4-acetyl-2-tert-butylphenyl)-2-chloroethanimidamide.
What is the SMILES notation for N'-(4-acetyl-2-tert-butylphenyl)-2-chloroethanimidamide?
The canonical SMILES for N'-(4-acetyl-2-tert-butylphenyl)-2-chloroethanimidamide is CC(=O)c1ccc(/N=C(/N)CCl)c(C(C)(C)C)c1.
What is the InChIKey of N'-(4-acetyl-2-tert-butylphenyl)-2-chloroethanimidamide?
The InChIKey is YFKWSQYTZWBAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O/c1-9(18)10-5-6-12(17-13(16)8-15)11(7-10)14(2,3)4/h5-7H,8H2,1-4H3,(H2,16,17).
What are the key properties of N'-(4-acetyl-2-tert-butylphenyl)-2-chloroethanimidamide?
N'-(4-acetyl-2-tert-butylphenyl)-2-chloroethanimidamide has a molecular weight of 266.77 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-acetyl-2-tert-butylphenyl)-2-chloroethanimidamide is sourced from PubChem (CID 169366148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).