[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(hydroxymethyl)benzoate

C20H24N2O4 — CID 8845193

IUPAC[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)COC(=O)c1ccc(CO)cc1
InChIInChI=1S/C20H24N2O4/c1-21(2)18-10-6-15(7-11-18)12-22(3)19(24)14-26-20(25)17-8-4-16(13-23)5-9-17/h4-11,23H,12-14H2,1-3H3
InChIKeyJUIOSVRTEKPMSH-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.06
Rot. Bonds7

About [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(hydroxymethyl)benzoate

[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(hydroxymethyl)benzoate (PubChem CID 8845193) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
PubChem CID8845193
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)COC(=O)c1ccc(CO)cc1
InChIInChI=1S/C20H24N2O4/c1-21(2)18-10-6-15(7-11-18)12-22(3)19(24)14-26-20(25)17-8-4-16(13-23)5-9-17/h4-11,23H,12-14H2,1-3H3
InChIKeyJUIOSVRTEKPMSH-UHFFFAOYSA-N
XLogP2.06
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9346463
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] naphthalene-2-carboxylate
CID 9018372
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
CID 24519008
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845273
2-O-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504869
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807876
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 9081759
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7778606
[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 18127668
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 18080610
2-amino-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide
CID 60672644
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-benzoylbenzoate
CID 7203975

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(hydroxymethyl)benzoate (CID 8845193) is [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(hydroxymethyl)benzoate is CN(Cc1ccc(N(C)C)cc1)C(=O)COC(=O)c1ccc(CO)cc1.
What is the InChIKey of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The InChIKey is JUIOSVRTEKPMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-21(2)18-10-6-15(7-11-18)12-22(3)19(24)14-26-20(25)17-8-4-16(13-23)5-9-17/h4-11,23H,12-14H2,1-3H3.
What are the key properties of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(hydroxymethyl)benzoate has a molecular weight of 356.42 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 8845193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).