N,N-dimethyl-3-(1,2,4-trihydroxybutyl)benzamide

C13H19NO4 — CID 171872999

IUPACN,N-dimethyl-3-(1,2,4-trihydroxybutyl)benzamide
SMILESCN(C)C(=O)c1cccc(C(O)C(O)CCO)c1
InChIInChI=1S/C13H19NO4/c1-14(2)13(18)10-5-3-4-9(8-10)12(17)11(16)6-7-15/h3-5,8,11-12,15-17H,6-7H2,1-2H3
InChIKeyFHURGVPKYANKEW-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.17
Rot. Bonds5

About N,N-dimethyl-3-(1,2,4-trihydroxybutyl)benzamide

N,N-dimethyl-3-(1,2,4-trihydroxybutyl)benzamide (PubChem CID 171872999) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is N,N-dimethyl-3-(1,2,4-trihydroxybutyl)benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-(1,2,4-trihydroxybutyl)benzamide
PubChem CID171872999
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC NameN,N-dimethyl-3-(1,2,4-trihydroxybutyl)benzamide
SMILESCN(C)C(=O)c1cccc(C(O)C(O)CCO)c1
InChIInChI=1S/C13H19NO4/c1-14(2)13(18)10-5-3-4-9(8-10)12(17)11(16)6-7-15/h3-5,8,11-12,15-17H,6-7H2,1-2H3
InChIKeyFHURGVPKYANKEW-UHFFFAOYSA-N
XLogP0.17
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,2,4-trihydroxybutyl)benzamide
CID 171872426
3-(1-aminoethyl)-N,N-dimethylbenzamide
CID 70320648
1-(3-methoxyphenyl)butane-1,2,4-triol
CID 171871929
3-(4-amino-1,2-dihydroxybutyl)benzamide
CID 171881383
1-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propan-1-one
CID 171874423
N-[3,4-dihydroxy-4-(3-propanoylphenyl)butyl]acetamide
CID 171883380
3-(4-bromo-1,2-dihydroxybutyl)benzamide
CID 171892135
methyl 3-(1,2,3-trihydroxypropyl)benzoate
CID 170818132
2-methyl-4-(1,2,4-trihydroxybutyl)benzoic acid
CID 171872602
tert-butyl N-[4-(3-acetylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884764
N,N-dimethyl-3-(2-methylpropyl)benzamide
CID 59462491
3-(3-carboxy-1,2-dihydroxypropyl)benzoic acid
CID 171877534

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(1,2,4-trihydroxybutyl)benzamide?
The IUPAC name of N,N-dimethyl-3-(1,2,4-trihydroxybutyl)benzamide (CID 171872999) is N,N-dimethyl-3-(1,2,4-trihydroxybutyl)benzamide.
What is the SMILES notation for N,N-dimethyl-3-(1,2,4-trihydroxybutyl)benzamide?
The canonical SMILES for N,N-dimethyl-3-(1,2,4-trihydroxybutyl)benzamide is CN(C)C(=O)c1cccc(C(O)C(O)CCO)c1.
What is the InChIKey of N,N-dimethyl-3-(1,2,4-trihydroxybutyl)benzamide?
The InChIKey is FHURGVPKYANKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-14(2)13(18)10-5-3-4-9(8-10)12(17)11(16)6-7-15/h3-5,8,11-12,15-17H,6-7H2,1-2H3.
What are the key properties of N,N-dimethyl-3-(1,2,4-trihydroxybutyl)benzamide?
N,N-dimethyl-3-(1,2,4-trihydroxybutyl)benzamide has a molecular weight of 253.30 g/mol, XLogP of 0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(1,2,4-trihydroxybutyl)benzamide is sourced from PubChem (CID 171872999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).