4-(4-amino-1,2-dihydroxy-4-oxobutyl)-N-methylbenzamide

C12H16N2O4 — CID 171899667

IUPAC4-(4-amino-1,2-dihydroxy-4-oxobutyl)-N-methylbenzamide
SMILESCNC(=O)c1ccc(C(O)C(O)CC(N)=O)cc1
InChIInChI=1S/C12H16N2O4/c1-14-12(18)8-4-2-7(3-5-8)11(17)9(15)6-10(13)16/h2-5,9,11,15,17H,6H2,1H3,(H2,13,16)(H,14,18)
InChIKeyDMDUZSNPPGLVAH-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.68
Rot. Bonds5

About 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-N-methylbenzamide

4-(4-amino-1,2-dihydroxy-4-oxobutyl)-N-methylbenzamide (PubChem CID 171899667) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-N-methylbenzamide.

Molecular Properties

Compound Name4-(4-amino-1,2-dihydroxy-4-oxobutyl)-N-methylbenzamide
PubChem CID171899667
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name4-(4-amino-1,2-dihydroxy-4-oxobutyl)-N-methylbenzamide
SMILESCNC(=O)c1ccc(C(O)C(O)CC(N)=O)cc1
InChIInChI=1S/C12H16N2O4/c1-14-12(18)8-4-2-7(3-5-8)11(17)9(15)6-10(13)16/h2-5,9,11,15,17H,6H2,1H3,(H2,13,16)(H,14,18)
InChIKeyDMDUZSNPPGLVAH-UHFFFAOYSA-N
XLogP-0.68
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171899034
3,4-dihydroxy-4-phenylbutanamide
CID 171898569
4-(4-acetamido-1,2-dihydroxybutyl)-N-methylbenzamide
CID 171883542
4-(4-bromophenyl)-3,4-dihydroxybutanamide
CID 171900225
4-[4-(carbamoylamino)phenyl]-3,4-dihydroxybutanamide
CID 171899571
ethyl 2,3-dihydroxy-3-[4-(methylcarbamoyl)phenyl]propanoate
CID 171866592
4-[4-(bromomethyl)phenyl]-3,4-dihydroxybutanamide
CID 171900239
4-[4-(chloromethyl)phenyl]-3,4-dihydroxybutanamide
CID 171898697
4-(4-amino-3-methylphenyl)-3,4-dihydroxybutanamide
CID 171898897
4-(3-aminophenyl)-3,4-dihydroxybutanamide
CID 171898668
3,4-dihydroxy-4-[2-(methylamino)pyrimidin-5-yl]butanamide
CID 171898981
benzyl N-[3,4-dihydroxy-4-[4-(methylcarbamoyl)phenyl]butyl]carbamate
CID 171888918

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-N-methylbenzamide?
The IUPAC name of 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-N-methylbenzamide (CID 171899667) is 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-N-methylbenzamide.
What is the SMILES notation for 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-N-methylbenzamide?
The canonical SMILES for 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-N-methylbenzamide is CNC(=O)c1ccc(C(O)C(O)CC(N)=O)cc1.
What is the InChIKey of 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-N-methylbenzamide?
The InChIKey is DMDUZSNPPGLVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-14-12(18)8-4-2-7(3-5-8)11(17)9(15)6-10(13)16/h2-5,9,11,15,17H,6H2,1H3,(H2,13,16)(H,14,18).
What are the key properties of 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-N-methylbenzamide?
4-(4-amino-1,2-dihydroxy-4-oxobutyl)-N-methylbenzamide has a molecular weight of 252.27 g/mol, XLogP of -0.68, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-N-methylbenzamide is sourced from PubChem (CID 171899667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).