1-[(E)-N-hydroxy-C-[2-(4-methoxyphenyl)ethyl]carbonimidoyl]cyclohexan-1-ol

C16H23NO3 — CID 5338694

IUPAC1-[(E)-N-hydroxy-C-[2-(4-methoxyphenyl)ethyl]carbonimidoyl]cyclohexan-1-ol
SMILESCOc1ccc(CC/C(=N\O)C2(O)CCCCC2)cc1
InChIInChI=1S/C16H23NO3/c1-20-14-8-5-13(6-9-14)7-10-15(17-19)16(18)11-3-2-4-12-16/h5-6,8-9,18-19H,2-4,7,10-12H2,1H3/b17-15+
InChIKeyJTPOSKNTTAKMEN-BMRADRMJSA-N
MW277.36 g/mol
LogP3.15
Rot. Bonds5

About 1-[(E)-N-hydroxy-C-[2-(4-methoxyphenyl)ethyl]carbonimidoyl]cyclohexan-1-ol

1-[(E)-N-hydroxy-C-[2-(4-methoxyphenyl)ethyl]carbonimidoyl]cyclohexan-1-ol (PubChem CID 5338694) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-[(E)-N-hydroxy-C-[2-(4-methoxyphenyl)ethyl]carbonimidoyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[(E)-N-hydroxy-C-[2-(4-methoxyphenyl)ethyl]carbonimidoyl]cyclohexan-1-ol
PubChem CID5338694
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-[(E)-N-hydroxy-C-[2-(4-methoxyphenyl)ethyl]carbonimidoyl]cyclohexan-1-ol
SMILESCOc1ccc(CC/C(=N\O)C2(O)CCCCC2)cc1
InChIInChI=1S/C16H23NO3/c1-20-14-8-5-13(6-9-14)7-10-15(17-19)16(18)11-3-2-4-12-16/h5-6,8-9,18-19H,2-4,7,10-12H2,1H3/b17-15+
InChIKeyJTPOSKNTTAKMEN-BMRADRMJSA-N
XLogP3.15
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 1-[(E)-N-hydroxy-C-[2-(4-methoxyphenyl)ethyl]carbonimidoyl]cyclohexan-1-ol?
The IUPAC name of 1-[(E)-N-hydroxy-C-[2-(4-methoxyphenyl)ethyl]carbonimidoyl]cyclohexan-1-ol (CID 5338694) is 1-[(E)-N-hydroxy-C-[2-(4-methoxyphenyl)ethyl]carbonimidoyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[(E)-N-hydroxy-C-[2-(4-methoxyphenyl)ethyl]carbonimidoyl]cyclohexan-1-ol?
The canonical SMILES for 1-[(E)-N-hydroxy-C-[2-(4-methoxyphenyl)ethyl]carbonimidoyl]cyclohexan-1-ol is COc1ccc(CC/C(=N\O)C2(O)CCCCC2)cc1.
What is the InChIKey of 1-[(E)-N-hydroxy-C-[2-(4-methoxyphenyl)ethyl]carbonimidoyl]cyclohexan-1-ol?
The InChIKey is JTPOSKNTTAKMEN-BMRADRMJSA-N. The full InChI is InChI=1S/C16H23NO3/c1-20-14-8-5-13(6-9-14)7-10-15(17-19)16(18)11-3-2-4-12-16/h5-6,8-9,18-19H,2-4,7,10-12H2,1H3/b17-15+.
What are the key properties of 1-[(E)-N-hydroxy-C-[2-(4-methoxyphenyl)ethyl]carbonimidoyl]cyclohexan-1-ol?
1-[(E)-N-hydroxy-C-[2-(4-methoxyphenyl)ethyl]carbonimidoyl]cyclohexan-1-ol has a molecular weight of 277.36 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-N-hydroxy-C-[2-(4-methoxyphenyl)ethyl]carbonimidoyl]cyclohexan-1-ol is sourced from PubChem (CID 5338694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).