N-benzyl-3,4-dihydroxy-N-(2-hydroxyethyl)benzamide

C16H17NO4 — CID 103955560

IUPACN-benzyl-3,4-dihydroxy-N-(2-hydroxyethyl)benzamide
SMILESO=C(c1ccc(O)c(O)c1)N(CCO)Cc1ccccc1
InChIInChI=1S/C16H17NO4/c18-9-8-17(11-12-4-2-1-3-5-12)16(21)13-6-7-14(19)15(20)10-13/h1-7,10,18-20H,8-9,11H2
InChIKeyMRMJBXYFZJKCSO-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.73
Rot. Bonds5

About N-benzyl-3,4-dihydroxy-N-(2-hydroxyethyl)benzamide

N-benzyl-3,4-dihydroxy-N-(2-hydroxyethyl)benzamide (PubChem CID 103955560) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is N-benzyl-3,4-dihydroxy-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound NameN-benzyl-3,4-dihydroxy-N-(2-hydroxyethyl)benzamide
PubChem CID103955560
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC NameN-benzyl-3,4-dihydroxy-N-(2-hydroxyethyl)benzamide
SMILESO=C(c1ccc(O)c(O)c1)N(CCO)Cc1ccccc1
InChIInChI=1S/C16H17NO4/c18-9-8-17(11-12-4-2-1-3-5-12)16(21)13-6-7-14(19)15(20)10-13/h1-7,10,18-20H,8-9,11H2
InChIKeyMRMJBXYFZJKCSO-UHFFFAOYSA-N
XLogP1.73
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.73
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

1-N,3-N-dibenzyl-1-N,3-N-bis(2-hydroxyethyl)benzene-1,3-dicarboxamide
CID 3309530
N-benzyl-3-bromo-4-chloro-N-(2-hydroxyethyl)benzamide
CID 103844027
3,4-dihydroxy-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 103957675
4-(acetamidomethyl)-N-benzyl-N-(2-hydroxyethyl)benzamide
CID 110880403
(2S)-2-amino-N-benzyl-3-(3,4-dihydroxyphenyl)-N-(2-hydroxyethyl)propanamide
CID 113226323
N'-benzyl-N,N,N'-tris(2-hydroxyethyl)oxamide
CID 108509868
N-benzyl-N-(2-hydroxyethyl)-3-(propanoylamino)benzamide
CID 46988992
N-benzyl-N-(2-bromoethyl)-4-hydroxybenzamide
CID 80663058
N-benzyl-2-chloro-N-(2-hydroxyethyl)-6-(methylamino)pyridine-4-carboxamide
CID 110910720
1-N-(2-aminophenyl)-4-N-benzyl-4-N-(2-hydroxyethyl)benzene-1,4-dicarboxamide
CID 25052283
4-(dibenzylcarbamoyl)benzoic acid
CID 67563328
1-N,4-N-bis(3-amino-3-oxopropyl)-1-N,4-N-dibenzylbenzene-1,4-dicarboxamide
CID 28642997

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3,4-dihydroxy-N-(2-hydroxyethyl)benzamide?
The IUPAC name of N-benzyl-3,4-dihydroxy-N-(2-hydroxyethyl)benzamide (CID 103955560) is N-benzyl-3,4-dihydroxy-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for N-benzyl-3,4-dihydroxy-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for N-benzyl-3,4-dihydroxy-N-(2-hydroxyethyl)benzamide is O=C(c1ccc(O)c(O)c1)N(CCO)Cc1ccccc1.
What is the InChIKey of N-benzyl-3,4-dihydroxy-N-(2-hydroxyethyl)benzamide?
The InChIKey is MRMJBXYFZJKCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c18-9-8-17(11-12-4-2-1-3-5-12)16(21)13-6-7-14(19)15(20)10-13/h1-7,10,18-20H,8-9,11H2.
What are the key properties of N-benzyl-3,4-dihydroxy-N-(2-hydroxyethyl)benzamide?
N-benzyl-3,4-dihydroxy-N-(2-hydroxyethyl)benzamide has a molecular weight of 287.32 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3,4-dihydroxy-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 103955560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).