2-(N-methylanilino)ethyl 4-propanoylbenzoate

C19H21NO3 — CID 59444962

IUPAC2-(N-methylanilino)ethyl 4-propanoylbenzoate
SMILESCCC(=O)c1ccc(C(=O)OCCN(C)c2ccccc2)cc1
InChIInChI=1S/C19H21NO3/c1-3-18(21)15-9-11-16(12-10-15)19(22)23-14-13-20(2)17-7-5-4-6-8-17/h4-12H,3,13-14H2,1-2H3
InChIKeyGBDFDLXNFTZQMC-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.57
Rot. Bonds7

About 2-(N-methylanilino)ethyl 4-propanoylbenzoate

2-(N-methylanilino)ethyl 4-propanoylbenzoate (PubChem CID 59444962) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-(N-methylanilino)ethyl 4-propanoylbenzoate.

Molecular Properties

Compound Name2-(N-methylanilino)ethyl 4-propanoylbenzoate
PubChem CID59444962
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name2-(N-methylanilino)ethyl 4-propanoylbenzoate
SMILESCCC(=O)c1ccc(C(=O)OCCN(C)c2ccccc2)cc1
InChIInChI=1S/C19H21NO3/c1-3-18(21)15-9-11-16(12-10-15)19(22)23-14-13-20(2)17-7-5-4-6-8-17/h4-12H,3,13-14H2,1-2H3
InChIKeyGBDFDLXNFTZQMC-UHFFFAOYSA-N
XLogP3.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(N-methylanilino)ethyl naphthalene-2-carboxylate
CID 70658913
2-(dimethylamino)ethyl 4-[butyl(methyl)amino]benzoate
CID 134843847
2-(dimethylamino)ethyl benzoate;hydroiodide
CID 2752377
1-(4-aminophenyl)propan-1-one;N,N-dimethylaniline
CID 161301580
N,N-dimethylmethanamine;1-phenylpropan-1-one
CID 174454319
3-(N-methylanilino)-1-phenylpropan-1-one
CID 15652804
pentyl 4-[hexyl(methyl)amino]benzoate
CID 139769099
ethyl 4-[2-hydroxyethyl(methyl)amino]benzoate
CID 10242689
3-(N-methylanilino)-1-(4-methylphenyl)propan-1-one
CID 62612961
1-phenyl(111C)propan-1-one
CID 11159350
1-[4-[hydroxymethyl(methyl)amino]phenyl]propan-1-one
CID 142257739
2-(N-methylanilino)ethyl 6-methyl-2-oxo-1H-pyridine-3-carboxylate
CID 71982424

Frequently Asked Questions

What is the IUPAC name of 2-(N-methylanilino)ethyl 4-propanoylbenzoate?
The IUPAC name of 2-(N-methylanilino)ethyl 4-propanoylbenzoate (CID 59444962) is 2-(N-methylanilino)ethyl 4-propanoylbenzoate.
What is the SMILES notation for 2-(N-methylanilino)ethyl 4-propanoylbenzoate?
The canonical SMILES for 2-(N-methylanilino)ethyl 4-propanoylbenzoate is CCC(=O)c1ccc(C(=O)OCCN(C)c2ccccc2)cc1.
What is the InChIKey of 2-(N-methylanilino)ethyl 4-propanoylbenzoate?
The InChIKey is GBDFDLXNFTZQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-3-18(21)15-9-11-16(12-10-15)19(22)23-14-13-20(2)17-7-5-4-6-8-17/h4-12H,3,13-14H2,1-2H3.
What are the key properties of 2-(N-methylanilino)ethyl 4-propanoylbenzoate?
2-(N-methylanilino)ethyl 4-propanoylbenzoate has a molecular weight of 311.38 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methylanilino)ethyl 4-propanoylbenzoate is sourced from PubChem (CID 59444962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).