N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-2,3-dihydroxybenzamide

C16H23NO4 — CID 114344926

IUPACN-[(4-ethyl-1-hydroxycyclohexyl)methyl]-2,3-dihydroxybenzamide
SMILESCCC1CCC(O)(CNC(=O)c2cccc(O)c2O)CC1
InChIInChI=1S/C16H23NO4/c1-2-11-6-8-16(21,9-7-11)10-17-15(20)12-4-3-5-13(18)14(12)19/h3-5,11,18-19,21H,2,6-10H2,1H3,(H,17,20)
InChIKeyYFXJQBHFZLUBOE-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.16
Rot. Bonds4

About N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-2,3-dihydroxybenzamide

N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-2,3-dihydroxybenzamide (PubChem CID 114344926) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-[(4-ethyl-1-hydroxycyclohexyl)methyl]-2,3-dihydroxybenzamide
PubChem CID114344926
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC NameN-[(4-ethyl-1-hydroxycyclohexyl)methyl]-2,3-dihydroxybenzamide
SMILESCCC1CCC(O)(CNC(=O)c2cccc(O)c2O)CC1
InChIInChI=1S/C16H23NO4/c1-2-11-6-8-16(21,9-7-11)10-17-15(20)12-4-3-5-13(18)14(12)19/h3-5,11,18-19,21H,2,6-10H2,1H3,(H,17,20)
InChIKeyYFXJQBHFZLUBOE-UHFFFAOYSA-N
XLogP2.16
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-2-methylbenzamide
CID 107097791
3-bromo-N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-2-fluorobenzamide
CID 107952528
N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-2-fluoro-4-hydroxybenzamide
CID 107677045
2,3-dihydroxy-N-[(1-hydroxycycloheptyl)methyl]benzamide
CID 114344927
N-[(4-ethyl-1-hydroxycyclohexyl)methyl]benzamide
CID 65124263
N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 80722817
4-chloro-N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-2-fluorobenzamide
CID 65123638
4-bromo-2-chloro-N-[(4-ethyl-1-hydroxycyclohexyl)methyl]benzamide
CID 65123585
3-chloro-N-[(4-ethyl-1-hydroxycyclohexyl)methyl]benzamide
CID 65124121
4-bromo-N-[(4-ethyl-1-hydroxycyclohexyl)methyl]benzamide
CID 65124189
N-[(1-ethylcyclopropyl)methyl]-2,3-dihydroxybenzamide
CID 104931813
5-amino-2-bromo-N-[(4-ethyl-1-hydroxycyclohexyl)methyl]benzamide
CID 65117743

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-2,3-dihydroxybenzamide?
The IUPAC name of N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-2,3-dihydroxybenzamide (CID 114344926) is N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-2,3-dihydroxybenzamide.
What is the SMILES notation for N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-2,3-dihydroxybenzamide?
The canonical SMILES for N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-2,3-dihydroxybenzamide is CCC1CCC(O)(CNC(=O)c2cccc(O)c2O)CC1.
What is the InChIKey of N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-2,3-dihydroxybenzamide?
The InChIKey is YFXJQBHFZLUBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-2-11-6-8-16(21,9-7-11)10-17-15(20)12-4-3-5-13(18)14(12)19/h3-5,11,18-19,21H,2,6-10H2,1H3,(H,17,20).
What are the key properties of N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-2,3-dihydroxybenzamide?
N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-2,3-dihydroxybenzamide has a molecular weight of 293.36 g/mol, XLogP of 2.16, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-2,3-dihydroxybenzamide is sourced from PubChem (CID 114344926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).