methyl 3-[4-[2-(dimethylamino)-2-oxoethyl]anilino]benzoate

C18H20N2O3 — CID 157018002

IUPACmethyl 3-[4-[2-(dimethylamino)-2-oxoethyl]anilino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccc(CC(=O)N(C)C)cc2)c1
InChIInChI=1S/C18H20N2O3/c1-20(2)17(21)11-13-7-9-15(10-8-13)19-16-6-4-5-14(12-16)18(22)23-3/h4-10,12,19H,11H2,1-3H3
InChIKeyQUUOOLCSLVBOKC-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.85
Rot. Bonds5

About methyl 3-[4-[2-(dimethylamino)-2-oxoethyl]anilino]benzoate

methyl 3-[4-[2-(dimethylamino)-2-oxoethyl]anilino]benzoate (PubChem CID 157018002) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl 3-[4-[2-(dimethylamino)-2-oxoethyl]anilino]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-(dimethylamino)-2-oxoethyl]anilino]benzoate
PubChem CID157018002
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Namemethyl 3-[4-[2-(dimethylamino)-2-oxoethyl]anilino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccc(CC(=O)N(C)C)cc2)c1
InChIInChI=1S/C18H20N2O3/c1-20(2)17(21)11-13-7-9-15(10-8-13)19-16-6-4-5-14(12-16)18(22)23-3/h4-10,12,19H,11H2,1-3H3
InChIKeyQUUOOLCSLVBOKC-UHFFFAOYSA-N
XLogP2.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-(1-hydroxyethyl)anilino]phenyl]-N,N-dimethylacetamide
CID 157011392
methyl 3-[4-(ethoxycarbonylamino)anilino]benzoate
CID 112988523
methyl 3-[3-(aminomethyl)anilino]benzoate
CID 117027328
methyl 3-[[2-(4-ethoxyphenyl)acetyl]amino]benzoate
CID 17414832
methyl 3-[[6-[[2-(4-fluorophenyl)acetyl]amino]-3-pyridinyl]amino]benzoate
CID 113035333
ethane;formamide;methyl 3-(pyridin-4-ylamino)benzoate
CID 143301248
methyl 3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate
CID 108956329
methyl 3-(4-cyclohexylanilino)benzoate
CID 139962922
N,N-dimethyl-2-[4-[(3-methylbenzimidazol-5-yl)amino]phenyl]acetamide
CID 157016920
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
methyl 3-(4-pyridin-3-ylanilino)benzoate
CID 164589559
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-(dimethylamino)-2-oxoethyl]anilino]benzoate?
The IUPAC name of methyl 3-[4-[2-(dimethylamino)-2-oxoethyl]anilino]benzoate (CID 157018002) is methyl 3-[4-[2-(dimethylamino)-2-oxoethyl]anilino]benzoate.
What is the SMILES notation for methyl 3-[4-[2-(dimethylamino)-2-oxoethyl]anilino]benzoate?
The canonical SMILES for methyl 3-[4-[2-(dimethylamino)-2-oxoethyl]anilino]benzoate is COC(=O)c1cccc(Nc2ccc(CC(=O)N(C)C)cc2)c1.
What is the InChIKey of methyl 3-[4-[2-(dimethylamino)-2-oxoethyl]anilino]benzoate?
The InChIKey is QUUOOLCSLVBOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-20(2)17(21)11-13-7-9-15(10-8-13)19-16-6-4-5-14(12-16)18(22)23-3/h4-10,12,19H,11H2,1-3H3.
What are the key properties of methyl 3-[4-[2-(dimethylamino)-2-oxoethyl]anilino]benzoate?
methyl 3-[4-[2-(dimethylamino)-2-oxoethyl]anilino]benzoate has a molecular weight of 312.37 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-(dimethylamino)-2-oxoethyl]anilino]benzoate is sourced from PubChem (CID 157018002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).