[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-tert-butylphenoxy)propanoate

C20H23ClN2O3 — CID 2960848

IUPAC[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-tert-butylphenoxy)propanoate
SMILESCC(Oc1ccc(C(C)(C)C)cc1)C(=O)ON=C(N)c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN2O3/c1-13(25-17-11-7-15(8-12-17)20(2,3)4)19(24)26-23-18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3,(H2,22,23)
InChIKeyVTRCROFOHZWFOT-UHFFFAOYSA-N
MW374.87 g/mol
LogP4.27
Rot. Bonds5

About [[amino-(4-chlorophenyl)methylidene]amino] 2-(4-tert-butylphenoxy)propanoate

[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-tert-butylphenoxy)propanoate (PubChem CID 2960848) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is [[amino-(4-chlorophenyl)methylidene]amino] 2-(4-tert-butylphenoxy)propanoate.

Molecular Properties

Compound Name[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-tert-butylphenoxy)propanoate
PubChem CID2960848
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC Name[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-tert-butylphenoxy)propanoate
SMILESCC(Oc1ccc(C(C)(C)C)cc1)C(=O)ON=C(N)c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN2O3/c1-13(25-17-11-7-15(8-12-17)20(2,3)4)19(24)26-23-18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3,(H2,22,23)
InChIKeyVTRCROFOHZWFOT-UHFFFAOYSA-N
XLogP4.27
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[amino-(4-chlorophenyl)methylidene]amino] 2-(3-methylphenoxy)propanoate
CID 3646582
[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-tert-butylphenoxy)propanoate
CID 4121287
[(E)-[amino-(4-methoxyphenyl)methylidene]amino] (2S)-2-(4-bromophenoxy)propanoate
CID 6343633
N'-[2-(4-tert-butylphenoxy)propanoyl]-4-chlorobenzohydrazide
CID 17046478
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-methoxyphenoxy)propanoate
CID 2952954
[[amino-(4-nitrophenyl)methylidene]amino] 2-(4-methoxyphenoxy)propanoate
CID 2952205
[(E)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate
CID 6343565
[[amino-(4-propan-2-yloxyphenyl)methylidene]amino] acetate
CID 123815247
methyl 2-[4-[(4-chlorophenyl)carbamoyl]phenoxy]propanoate
CID 3663936
(4-tert-butylphenyl) 4-chlorobenzoate
CID 587391
methyl 2-[4-(4-chloroanilino)phenoxy]propanoate
CID 13083957
2-(4-tert-butylphenoxy)propanoate
CID 71431991

Frequently Asked Questions

What is the IUPAC name of [[amino-(4-chlorophenyl)methylidene]amino] 2-(4-tert-butylphenoxy)propanoate?
The IUPAC name of [[amino-(4-chlorophenyl)methylidene]amino] 2-(4-tert-butylphenoxy)propanoate (CID 2960848) is [[amino-(4-chlorophenyl)methylidene]amino] 2-(4-tert-butylphenoxy)propanoate.
What is the SMILES notation for [[amino-(4-chlorophenyl)methylidene]amino] 2-(4-tert-butylphenoxy)propanoate?
The canonical SMILES for [[amino-(4-chlorophenyl)methylidene]amino] 2-(4-tert-butylphenoxy)propanoate is CC(Oc1ccc(C(C)(C)C)cc1)C(=O)ON=C(N)c1ccc(Cl)cc1.
What is the InChIKey of [[amino-(4-chlorophenyl)methylidene]amino] 2-(4-tert-butylphenoxy)propanoate?
The InChIKey is VTRCROFOHZWFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3/c1-13(25-17-11-7-15(8-12-17)20(2,3)4)19(24)26-23-18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3,(H2,22,23).
What are the key properties of [[amino-(4-chlorophenyl)methylidene]amino] 2-(4-tert-butylphenoxy)propanoate?
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-tert-butylphenoxy)propanoate has a molecular weight of 374.87 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(4-chlorophenyl)methylidene]amino] 2-(4-tert-butylphenoxy)propanoate is sourced from PubChem (CID 2960848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).