2-benzamido-N-butyl-3,4,5-trihydroxybenzamide

C18H20N2O5 — CID 73347969

IUPAC2-benzamido-N-butyl-3,4,5-trihydroxybenzamide
SMILESCCCCNC(=O)c1cc(O)c(O)c(O)c1NC(=O)c1ccccc1
InChIInChI=1S/C18H20N2O5/c1-2-3-9-19-18(25)12-10-13(21)15(22)16(23)14(12)20-17(24)11-7-5-4-6-8-11/h4-8,10,21-23H,2-3,9H2,1H3,(H,19,25)(H,20,24)
InChIKeyIWZMHFXKLAUBEP-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.59
Rot. Bonds6

About 2-benzamido-N-butyl-3,4,5-trihydroxybenzamide

2-benzamido-N-butyl-3,4,5-trihydroxybenzamide (PubChem CID 73347969) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-benzamido-N-butyl-3,4,5-trihydroxybenzamide.

Molecular Properties

Compound Name2-benzamido-N-butyl-3,4,5-trihydroxybenzamide
PubChem CID73347969
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name2-benzamido-N-butyl-3,4,5-trihydroxybenzamide
SMILESCCCCNC(=O)c1cc(O)c(O)c(O)c1NC(=O)c1ccccc1
InChIInChI=1S/C18H20N2O5/c1-2-3-9-19-18(25)12-10-13(21)15(22)16(23)14(12)20-17(24)11-7-5-4-6-8-11/h4-8,10,21-23H,2-3,9H2,1H3,(H,19,25)(H,20,24)
InChIKeyIWZMHFXKLAUBEP-UHFFFAOYSA-N
XLogP2.59
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzamido-N-butyl-3,4,5-trihydroxybenzamide?
The IUPAC name of 2-benzamido-N-butyl-3,4,5-trihydroxybenzamide (CID 73347969) is 2-benzamido-N-butyl-3,4,5-trihydroxybenzamide.
What is the SMILES notation for 2-benzamido-N-butyl-3,4,5-trihydroxybenzamide?
The canonical SMILES for 2-benzamido-N-butyl-3,4,5-trihydroxybenzamide is CCCCNC(=O)c1cc(O)c(O)c(O)c1NC(=O)c1ccccc1.
What is the InChIKey of 2-benzamido-N-butyl-3,4,5-trihydroxybenzamide?
The InChIKey is IWZMHFXKLAUBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-2-3-9-19-18(25)12-10-13(21)15(22)16(23)14(12)20-17(24)11-7-5-4-6-8-11/h4-8,10,21-23H,2-3,9H2,1H3,(H,19,25)(H,20,24).
What are the key properties of 2-benzamido-N-butyl-3,4,5-trihydroxybenzamide?
2-benzamido-N-butyl-3,4,5-trihydroxybenzamide has a molecular weight of 344.37 g/mol, XLogP of 2.59, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-N-butyl-3,4,5-trihydroxybenzamide is sourced from PubChem (CID 73347969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).