[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(2-methylbenzoyl)amino]acetate

C22H27N3O4 — CID 46607448

IUPAC[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(2-methylbenzoyl)amino]acetate
SMILESCc1ccccc1C(=O)NCC(=O)OCC(=O)N(C)Cc1ccc(N(C)C)cc1
InChIInChI=1S/C22H27N3O4/c1-16-7-5-6-8-19(16)22(28)23-13-21(27)29-15-20(26)25(4)14-17-9-11-18(12-10-17)24(2)3/h5-12H,13-15H2,1-4H3,(H,23,28)
InChIKeyFBXVVHVHYPJGFT-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.99
Rot. Bonds8

About [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(2-methylbenzoyl)amino]acetate

[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(2-methylbenzoyl)amino]acetate (PubChem CID 46607448) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(2-methylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(2-methylbenzoyl)amino]acetate
PubChem CID46607448
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(2-methylbenzoyl)amino]acetate
SMILESCc1ccccc1C(=O)NCC(=O)OCC(=O)N(C)Cc1ccc(N(C)C)cc1
InChIInChI=1S/C22H27N3O4/c1-16-7-5-6-8-19(16)22(28)23-13-21(27)29-15-20(26)25(4)14-17-9-11-18(12-10-17)24(2)3/h5-12H,13-15H2,1-4H3,(H,23,28)
InChIKeyFBXVVHVHYPJGFT-UHFFFAOYSA-N
XLogP1.99
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.99
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-[benzyl(ethyl)amino]-2-oxoethyl] 2-[(2-methylbenzoyl)amino]acetate
CID 18267738
N-[2-[benzyl(methyl)amino]-2-oxoethyl]-2-methylbenzamide
CID 51160864
2-O-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504869
N-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]-2-methylbenzamide
CID 51161257
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 55400580
[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 2-[(2-methylbenzoyl)amino]acetate
CID 18273291
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate
CID 55426338
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884860
[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-[(2-methylbenzoyl)amino]acetate
CID 46796070
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11924478
N-[2-[benzyl(propyl)amino]-2-oxoethyl]-2-methylbenzamide
CID 51186348
2-methyl-N-[3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-oxopropyl]benzamide
CID 24503498

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(2-methylbenzoyl)amino]acetate?
The IUPAC name of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(2-methylbenzoyl)amino]acetate (CID 46607448) is [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(2-methylbenzoyl)amino]acetate.
What is the SMILES notation for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(2-methylbenzoyl)amino]acetate?
The canonical SMILES for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(2-methylbenzoyl)amino]acetate is Cc1ccccc1C(=O)NCC(=O)OCC(=O)N(C)Cc1ccc(N(C)C)cc1.
What is the InChIKey of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(2-methylbenzoyl)amino]acetate?
The InChIKey is FBXVVHVHYPJGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-16-7-5-6-8-19(16)22(28)23-13-21(27)29-15-20(26)25(4)14-17-9-11-18(12-10-17)24(2)3/h5-12H,13-15H2,1-4H3,(H,23,28).
What are the key properties of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(2-methylbenzoyl)amino]acetate?
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(2-methylbenzoyl)amino]acetate has a molecular weight of 397.48 g/mol, XLogP of 1.99, 8 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] 2-[(2-methylbenzoyl)amino]acetate is sourced from PubChem (CID 46607448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).