N-[3-(dimethylamino)-3-oxopropyl]-3,4-dihydroxybenzamide

C12H16N2O4 — CID 103955611

IUPACN-[3-(dimethylamino)-3-oxopropyl]-3,4-dihydroxybenzamide
SMILESCN(C)C(=O)CCNC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H16N2O4/c1-14(2)11(17)5-6-13-12(18)8-3-4-9(15)10(16)7-8/h3-4,7,15-16H,5-6H2,1-2H3,(H,13,18)
InChIKeyYLZMFVMFJOVWAI-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.31
Rot. Bonds4

About N-[3-(dimethylamino)-3-oxopropyl]-3,4-dihydroxybenzamide

N-[3-(dimethylamino)-3-oxopropyl]-3,4-dihydroxybenzamide (PubChem CID 103955611) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is N-[3-(dimethylamino)-3-oxopropyl]-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)-3-oxopropyl]-3,4-dihydroxybenzamide
PubChem CID103955611
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC NameN-[3-(dimethylamino)-3-oxopropyl]-3,4-dihydroxybenzamide
SMILESCN(C)C(=O)CCNC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H16N2O4/c1-14(2)11(17)5-6-13-12(18)8-3-4-9(15)10(16)7-8/h3-4,7,15-16H,5-6H2,1-2H3,(H,13,18)
InChIKeyYLZMFVMFJOVWAI-UHFFFAOYSA-N
XLogP0.31
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.31
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

4-amino-N-[3-(dimethylamino)-3-oxopropyl]benzamide;hydrochloride
CID 119731255
3-amino-N-[3-(dimethylamino)-3-oxopropyl]benzamide
CID 54937953
N-[3-(dimethylamino)-3-oxopropyl]-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
CID 104614869
3,4-dihydroxy-N-[3-(2-methoxyethylamino)-3-oxopropyl]benzamide
CID 103956666
3,4-dihydroxy-N-[2-(propylamino)ethyl]benzamide
CID 107728714
5-[(3,4-dihydroxybenzoyl)amino]pentanoic acid
CID 107728107
4-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-3-hydroxybenzamide
CID 103958299
N-[3-(diethylamino)propyl]-3,4-dihydroxybenzamide
CID 103956220
N-[2-[cyclopentyl(methyl)amino]ethyl]-3,4-dihydroxybenzamide
CID 103956034
3,4-dihydroxy-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]benzamide
CID 177473805
N-[3-(dimethylamino)-3-oxopropyl]-1,2,3,4-tetrahydroquinoline-6-carboxamide
CID 60926593
2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-2-ethoxyphenoxy]acetic acid
CID 119181430

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-3-oxopropyl]-3,4-dihydroxybenzamide?
The IUPAC name of N-[3-(dimethylamino)-3-oxopropyl]-3,4-dihydroxybenzamide (CID 103955611) is N-[3-(dimethylamino)-3-oxopropyl]-3,4-dihydroxybenzamide.
What is the SMILES notation for N-[3-(dimethylamino)-3-oxopropyl]-3,4-dihydroxybenzamide?
The canonical SMILES for N-[3-(dimethylamino)-3-oxopropyl]-3,4-dihydroxybenzamide is CN(C)C(=O)CCNC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of N-[3-(dimethylamino)-3-oxopropyl]-3,4-dihydroxybenzamide?
The InChIKey is YLZMFVMFJOVWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-14(2)11(17)5-6-13-12(18)8-3-4-9(15)10(16)7-8/h3-4,7,15-16H,5-6H2,1-2H3,(H,13,18).
What are the key properties of N-[3-(dimethylamino)-3-oxopropyl]-3,4-dihydroxybenzamide?
N-[3-(dimethylamino)-3-oxopropyl]-3,4-dihydroxybenzamide has a molecular weight of 252.27 g/mol, XLogP of 0.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)-3-oxopropyl]-3,4-dihydroxybenzamide is sourced from PubChem (CID 103955611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).