N-[[3-(dimethylamino)phenyl]methyl]-3-oxobutanamide

C13H18N2O2 — CID 110470657

IUPACN-[[3-(dimethylamino)phenyl]methyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NCc1cccc(N(C)C)c1
InChIInChI=1S/C13H18N2O2/c1-10(16)7-13(17)14-9-11-5-4-6-12(8-11)15(2)3/h4-6,8H,7,9H2,1-3H3,(H,14,17)
InChIKeyZDDZZQBRDQSTSF-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.35
Rot. Bonds5

About N-[[3-(dimethylamino)phenyl]methyl]-3-oxobutanamide

N-[[3-(dimethylamino)phenyl]methyl]-3-oxobutanamide (PubChem CID 110470657) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is N-[[3-(dimethylamino)phenyl]methyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[[3-(dimethylamino)phenyl]methyl]-3-oxobutanamide
PubChem CID110470657
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC NameN-[[3-(dimethylamino)phenyl]methyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NCc1cccc(N(C)C)c1
InChIInChI=1S/C13H18N2O2/c1-10(16)7-13(17)14-9-11-5-4-6-12(8-11)15(2)3/h4-6,8H,7,9H2,1-3H3,(H,14,17)
InChIKeyZDDZZQBRDQSTSF-UHFFFAOYSA-N
XLogP1.35
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[[3-(dimethylamino)phenyl]methyl]-1-methyl-1-[(2S)-4-methylpentan-2-yl]urea
CID 52505037
N-[[3-(dimethylamino)phenyl]methyl]-2-(1H-indol-3-yl)acetamide
CID 47088608
1-[[3-(dimethylamino)phenyl]methyl]-3-phenylurea
CID 110472246
N-[[3-(dimethylamino)phenyl]methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide
CID 47088588
N-[[3-(dimethylamino)phenyl]methyl]-4-fluorobenzamide
CID 110472543
3-[[[3-(dimethylamino)benzoyl]amino]methyl]benzamide
CID 32636517
N-[[3-(dimethylamino)phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 110470852
N-[(3-chlorophenyl)methyl]-3-(dimethylamino)benzamide
CID 7922599
3-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 110911020
N-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-phenylsulfanylpropanamide
CID 86935244
[2-(benzylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2350078
(2S)-2-amino-3-[3-(dimethylamino)phenyl]propanoic acid;dihydrochloride
CID 22950701

Frequently Asked Questions

What is the IUPAC name of N-[[3-(dimethylamino)phenyl]methyl]-3-oxobutanamide?
The IUPAC name of N-[[3-(dimethylamino)phenyl]methyl]-3-oxobutanamide (CID 110470657) is N-[[3-(dimethylamino)phenyl]methyl]-3-oxobutanamide.
What is the SMILES notation for N-[[3-(dimethylamino)phenyl]methyl]-3-oxobutanamide?
The canonical SMILES for N-[[3-(dimethylamino)phenyl]methyl]-3-oxobutanamide is CC(=O)CC(=O)NCc1cccc(N(C)C)c1.
What is the InChIKey of N-[[3-(dimethylamino)phenyl]methyl]-3-oxobutanamide?
The InChIKey is ZDDZZQBRDQSTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-10(16)7-13(17)14-9-11-5-4-6-12(8-11)15(2)3/h4-6,8H,7,9H2,1-3H3,(H,14,17).
What are the key properties of N-[[3-(dimethylamino)phenyl]methyl]-3-oxobutanamide?
N-[[3-(dimethylamino)phenyl]methyl]-3-oxobutanamide has a molecular weight of 234.30 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(dimethylamino)phenyl]methyl]-3-oxobutanamide is sourced from PubChem (CID 110470657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).