[[4-methoxy-4-(2-methylphenyl)cyclohexylidene]amino] acetate

C16H21NO3 — CID 88834956

IUPAC[[4-methoxy-4-(2-methylphenyl)cyclohexylidene]amino] acetate
SMILESCOC1(c2ccccc2C)CCC(=NOC(C)=O)CC1
InChIInChI=1S/C16H21NO3/c1-12-6-4-5-7-15(12)16(19-3)10-8-14(9-11-16)17-20-13(2)18/h4-7H,8-11H2,1-3H3/b17-14-
InChIKeyRZBSZSVNGBKSKK-VKAVYKQESA-N
MW275.35 g/mol
LogP3.33
Rot. Bonds3

About [[4-methoxy-4-(2-methylphenyl)cyclohexylidene]amino] acetate

[[4-methoxy-4-(2-methylphenyl)cyclohexylidene]amino] acetate (PubChem CID 88834956) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is [[4-methoxy-4-(2-methylphenyl)cyclohexylidene]amino] acetate.

Molecular Properties

Compound Name[[4-methoxy-4-(2-methylphenyl)cyclohexylidene]amino] acetate
PubChem CID88834956
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name[[4-methoxy-4-(2-methylphenyl)cyclohexylidene]amino] acetate
SMILESCOC1(c2ccccc2C)CCC(=NOC(C)=O)CC1
InChIInChI=1S/C16H21NO3/c1-12-6-4-5-7-15(12)16(19-3)10-8-14(9-11-16)17-20-13(2)18/h4-7H,8-11H2,1-3H3/b17-14-
InChIKeyRZBSZSVNGBKSKK-VKAVYKQESA-N
XLogP3.33
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [[4-methoxy-4-(2-methylphenyl)cyclohexylidene]amino] acetate?
The IUPAC name of [[4-methoxy-4-(2-methylphenyl)cyclohexylidene]amino] acetate (CID 88834956) is [[4-methoxy-4-(2-methylphenyl)cyclohexylidene]amino] acetate.
What is the SMILES notation for [[4-methoxy-4-(2-methylphenyl)cyclohexylidene]amino] acetate?
The canonical SMILES for [[4-methoxy-4-(2-methylphenyl)cyclohexylidene]amino] acetate is COC1(c2ccccc2C)CCC(=NOC(C)=O)CC1.
What is the InChIKey of [[4-methoxy-4-(2-methylphenyl)cyclohexylidene]amino] acetate?
The InChIKey is RZBSZSVNGBKSKK-VKAVYKQESA-N. The full InChI is InChI=1S/C16H21NO3/c1-12-6-4-5-7-15(12)16(19-3)10-8-14(9-11-16)17-20-13(2)18/h4-7H,8-11H2,1-3H3/b17-14-.
What are the key properties of [[4-methoxy-4-(2-methylphenyl)cyclohexylidene]amino] acetate?
[[4-methoxy-4-(2-methylphenyl)cyclohexylidene]amino] acetate has a molecular weight of 275.35 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-methoxy-4-(2-methylphenyl)cyclohexylidene]amino] acetate is sourced from PubChem (CID 88834956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).