3,4-dihydroxy-N-[(3-hydroxycyclohexyl)methyl]benzamide

C14H19NO4 — CID 103957239

IUPAC3,4-dihydroxy-N-[(3-hydroxycyclohexyl)methyl]benzamide
SMILESO=C(NCC1CCCC(O)C1)c1ccc(O)c(O)c1
InChIInChI=1S/C14H19NO4/c16-11-3-1-2-9(6-11)8-15-14(19)10-4-5-12(17)13(18)7-10/h4-5,7,9,11,16-18H,1-3,6,8H2,(H,15,19)
InChIKeyVPBSBQOKFXCZBO-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.38
Rot. Bonds3

About 3,4-dihydroxy-N-[(3-hydroxycyclohexyl)methyl]benzamide

3,4-dihydroxy-N-[(3-hydroxycyclohexyl)methyl]benzamide (PubChem CID 103957239) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3,4-dihydroxy-N-[(3-hydroxycyclohexyl)methyl]benzamide.

Molecular Properties

Compound Name3,4-dihydroxy-N-[(3-hydroxycyclohexyl)methyl]benzamide
PubChem CID103957239
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3,4-dihydroxy-N-[(3-hydroxycyclohexyl)methyl]benzamide
SMILESO=C(NCC1CCCC(O)C1)c1ccc(O)c(O)c1
InChIInChI=1S/C14H19NO4/c16-11-3-1-2-9(6-11)8-15-14(19)10-4-5-12(17)13(18)7-10/h4-5,7,9,11,16-18H,1-3,6,8H2,(H,15,19)
InChIKeyVPBSBQOKFXCZBO-UHFFFAOYSA-N
XLogP1.38
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.38
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-hydroxy-N-[(3-hydroxycyclohexyl)methyl]-4-methoxybenzamide
CID 103728999
4-tert-butyl-N-[(3-hydroxycyclohexyl)methyl]benzamide
CID 103691136
N-[(3-hydroxycyclohexyl)methyl]naphthalene-2-carboxamide
CID 103690977
5-fluoro-2-hydroxy-N-[(3-hydroxycyclohexyl)methyl]benzamide
CID 103739156
N-[(3-hydroxycyclohexyl)methyl]-4-methoxybenzamide
CID 103691139
3-acetamido-N-[(3-hydroxycyclohexyl)methyl]-4-methylbenzamide
CID 111460374
2-fluoro-N-[(3-hydroxycyclohexyl)methyl]pyridine-4-carboxamide
CID 103690727
3-(chloromethyl)-N-[(3-hydroxycyclohexyl)methyl]benzamide
CID 106127994
4-chloro-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide
CID 106120935
N-[(3-hydroxycyclohexyl)methyl]-6-methylpyridine-3-carboxamide
CID 103691279
N-[(3-bromocyclohexyl)methyl]-3-hydroxy-4-methylbenzamide
CID 106133207
3-N-ethyl-1-N-[(3-hydroxycyclohexyl)methyl]-3-N-methylbenzene-1,3-dicarboxamide
CID 111460252

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-N-[(3-hydroxycyclohexyl)methyl]benzamide?
The IUPAC name of 3,4-dihydroxy-N-[(3-hydroxycyclohexyl)methyl]benzamide (CID 103957239) is 3,4-dihydroxy-N-[(3-hydroxycyclohexyl)methyl]benzamide.
What is the SMILES notation for 3,4-dihydroxy-N-[(3-hydroxycyclohexyl)methyl]benzamide?
The canonical SMILES for 3,4-dihydroxy-N-[(3-hydroxycyclohexyl)methyl]benzamide is O=C(NCC1CCCC(O)C1)c1ccc(O)c(O)c1.
What is the InChIKey of 3,4-dihydroxy-N-[(3-hydroxycyclohexyl)methyl]benzamide?
The InChIKey is VPBSBQOKFXCZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c16-11-3-1-2-9(6-11)8-15-14(19)10-4-5-12(17)13(18)7-10/h4-5,7,9,11,16-18H,1-3,6,8H2,(H,15,19).
What are the key properties of 3,4-dihydroxy-N-[(3-hydroxycyclohexyl)methyl]benzamide?
3,4-dihydroxy-N-[(3-hydroxycyclohexyl)methyl]benzamide has a molecular weight of 265.31 g/mol, XLogP of 1.38, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-N-[(3-hydroxycyclohexyl)methyl]benzamide is sourced from PubChem (CID 103957239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).