3,4-dihydroxy-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide

C14H21NO4 — CID 107728479

IUPAC3,4-dihydroxy-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(CCO)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C14H21NO4/c1-3-11(4-2)15(7-8-16)14(19)10-5-6-12(17)13(18)9-10/h5-6,9,11,16-18H,3-4,7-8H2,1-2H3
InChIKeyHXWRUHIDSFEILB-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.72
Rot. Bonds6

About 3,4-dihydroxy-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide

3,4-dihydroxy-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide (PubChem CID 107728479) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 3,4-dihydroxy-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide.

Molecular Properties

Compound Name3,4-dihydroxy-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide
PubChem CID107728479
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name3,4-dihydroxy-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(CCO)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C14H21NO4/c1-3-11(4-2)15(7-8-16)14(19)10-5-6-12(17)13(18)9-10/h5-6,9,11,16-18H,3-4,7-8H2,1-2H3
InChIKeyHXWRUHIDSFEILB-UHFFFAOYSA-N
XLogP1.72
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.72
H-Bond Donors ≤ 53
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

N-(2-hydroxyethyl)-3,4-dimethyl-N-pentan-3-ylbenzamide
CID 54993744
3-amino-4-fluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide
CID 54995378
5-hydroxy-N-(2-hydroxyethyl)-N-pentan-3-ylpyridine-3-carboxamide
CID 63850846
4-(bromomethyl)-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide
CID 102851517
N-(2-hydroxyethyl)-4-(methylamino)-N-pentan-3-ylbenzamide
CID 62175742
3-hydroxy-N-(2-hydroxyethyl)-4-methyl-N-propan-2-ylbenzamide
CID 43573118
N-(2-hydroxyethyl)-N-pentan-3-yl-3-propoxybenzamide
CID 62920536
3,4-dihydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 103956182
N-(2-aminoethyl)-3,4-dimethyl-N-pentan-3-ylbenzamide
CID 55241197
5-fluoro-N-(2-hydroxyethyl)-2-methyl-N-pentan-3-ylbenzamide
CID 63049149
ethane;N-ethyl-3,4-dihydroxy-N-methylbenzamide
CID 144926311
3,4-dihydroxy-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 103957675

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide?
The IUPAC name of 3,4-dihydroxy-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide (CID 107728479) is 3,4-dihydroxy-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide.
What is the SMILES notation for 3,4-dihydroxy-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide?
The canonical SMILES for 3,4-dihydroxy-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide is CCC(CC)N(CCO)C(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 3,4-dihydroxy-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide?
The InChIKey is HXWRUHIDSFEILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-3-11(4-2)15(7-8-16)14(19)10-5-6-12(17)13(18)9-10/h5-6,9,11,16-18H,3-4,7-8H2,1-2H3.
What are the key properties of 3,4-dihydroxy-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide?
3,4-dihydroxy-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide has a molecular weight of 267.32 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide is sourced from PubChem (CID 107728479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).