dimethyl 5-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]benzene-1,3-dicarboxylate

C21H24N2O5 — CID 27218385

IUPACdimethyl 5-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CN(C)Cc2ccc(C)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C21H24N2O5/c1-14-5-7-15(8-6-14)12-23(2)13-19(24)22-18-10-16(20(25)27-3)9-17(11-18)21(26)28-4/h5-11H,12-13H2,1-4H3,(H,22,24)
InChIKeyVYKLGXFVRNGHOK-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.64
Rot. Bonds7

About dimethyl 5-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 27218385) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is dimethyl 5-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID27218385
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Namedimethyl 5-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CN(C)Cc2ccc(C)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C21H24N2O5/c1-14-5-7-15(8-6-14)12-23(2)13-19(24)22-18-10-16(20(25)27-3)9-17(11-18)21(26)28-4/h5-11H,12-13H2,1-4H3,(H,22,24)
InChIKeyVYKLGXFVRNGHOK-UHFFFAOYSA-N
XLogP2.64
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 5-[[2-[(2,4-dimethylphenyl)methyl-methylamino]acetyl]amino]benzene-1,3-dicarboxylate
CID 9045702
methyl 3-[[2-[(4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzoate
CID 31632489
dimethyl 5-[[2-(dimethylamino)acetyl]amino]benzene-1,3-dicarboxylate
CID 17376207
methyl 4-[[2-[(4-chlorophenyl)methyl-methylamino]acetyl]amino]benzoate
CID 9041063
N-methyl-4-[[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]methyl]benzamide
CID 9003162
2-[(4-chlorophenyl)methyl-methylamino]-N-(3,5-dimethylphenyl)acetamide
CID 2657408
methyl 4-[[2-[(4-ethoxyphenyl)methyl-methylamino]acetyl]amino]benzoate
CID 8799418
methyl 4-[[2-[(2-methoxy-5-methylphenyl)methyl-methylamino]acetyl]amino]benzoate
CID 8805335
2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-(3,5-dimethylphenyl)acetamide
CID 9023931
methyl 4-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetyl]amino]benzoate
CID 31380061
methyl 4-[[(2-methoxy-2-oxoethyl)-methylamino]methyl]benzoate
CID 55025135
3-[[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]methyl]benzamide
CID 86979182

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]benzene-1,3-dicarboxylate (CID 27218385) is dimethyl 5-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)CN(C)Cc2ccc(C)cc2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is VYKLGXFVRNGHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-14-5-7-15(8-6-14)12-23(2)13-19(24)22-18-10-16(20(25)27-3)9-17(11-18)21(26)28-4/h5-11H,12-13H2,1-4H3,(H,22,24).
What are the key properties of dimethyl 5-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 384.43 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 27218385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).