[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate

C22H28N2O3 — CID 8807876

IUPAC[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCC(=O)N(C)Cc2ccc(N(C)C)cc2)c(C)c1
InChIInChI=1S/C22H28N2O3/c1-15-11-16(2)21(17(3)12-15)22(26)27-14-20(25)24(6)13-18-7-9-19(10-8-18)23(4)5/h7-12H,13-14H2,1-6H3
InChIKeyGGKFWTBFUGUDCM-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.49
Rot. Bonds6

About [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate

[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate (PubChem CID 8807876) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
PubChem CID8807876
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCC(=O)N(C)Cc2ccc(N(C)C)cc2)c(C)c1
InChIInChI=1S/C22H28N2O3/c1-15-11-16(2)21(17(3)12-15)22(26)27-14-20(25)24(6)13-18-7-9-19(10-8-18)23(4)5/h7-12H,13-14H2,1-6H3
InChIKeyGGKFWTBFUGUDCM-UHFFFAOYSA-N
XLogP3.49
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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] 4-(hydroxymethyl)benzoate
CID 8845193
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7778606
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807880
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] naphthalene-2-carboxylate
CID 9018372
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9346463
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 9286288
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-(dimethylamino)benzoate
CID 2445149
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
CID 24519008
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 9200582
2-amino-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide
CID 60672644
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11924478

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate?
The IUPAC name of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate (CID 8807876) is [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate.
What is the SMILES notation for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate?
The canonical SMILES for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate is Cc1cc(C)c(C(=O)OCC(=O)N(C)Cc2ccc(N(C)C)cc2)c(C)c1.
What is the InChIKey of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate?
The InChIKey is GGKFWTBFUGUDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-15-11-16(2)21(17(3)12-15)22(26)27-14-20(25)24(6)13-18-7-9-19(10-8-18)23(4)5/h7-12H,13-14H2,1-6H3.
What are the key properties of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate?
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate has a molecular weight of 368.48 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate is sourced from PubChem (CID 8807876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).