ethyl 3-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylamino]propanoate

C15H21ClN2O3 — CID 62013382

IUPACethyl 3-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylamino]propanoate
SMILESCCOC(=O)CCN(C)CC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C15H21ClN2O3/c1-4-21-15(20)7-8-18(3)10-14(19)17-12-6-5-11(2)13(16)9-12/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,19)
InChIKeyQMFZFSUEGJGLAK-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.47
Rot. Bonds7

About ethyl 3-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylamino]propanoate

ethyl 3-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylamino]propanoate (PubChem CID 62013382) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is ethyl 3-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylamino]propanoate
PubChem CID62013382
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Nameethyl 3-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylamino]propanoate
SMILESCCOC(=O)CCN(C)CC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C15H21ClN2O3/c1-4-21-15(20)7-8-18(3)10-14(19)17-12-6-5-11(2)13(16)9-12/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,19)
InChIKeyQMFZFSUEGJGLAK-UHFFFAOYSA-N
XLogP2.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoate
CID 62013625
ethyl 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]propanoate
CID 60704458
N-(3-chloro-4-methylphenyl)-2-[(4-methoxyphenyl)methyl-methylamino]acetamide
CID 8761370
2-[(3-amino-2,2-dimethylpropyl)-methylamino]-N-(3-chloro-4-methylphenyl)acetamide
CID 79652359
methyl 2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-propylamino]acetate
CID 61035161
3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60704303
3-[benzyl(methyl)amino]-N-(3-chloro-4-methylphenyl)propanamide
CID 109020626
ethyl 3-[[3-(3-chloroanilino)-3-oxopropyl]-methylamino]propanoate
CID 62013389
ethyl 3-[methyl-[2-(2-methylanilino)-2-oxoethyl]amino]propanoate
CID 62012599
N-(3-chloro-4-methylphenyl)-2-[1-hydroxypropan-2-yl(methyl)amino]acetamide
CID 112706053
N-(3-chloro-4-methylphenyl)-2-[methyl(methylsulfonyl)amino]acetamide
CID 30464468
3-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60987212

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylamino]propanoate?
The IUPAC name of ethyl 3-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylamino]propanoate (CID 62013382) is ethyl 3-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylamino]propanoate?
The canonical SMILES for ethyl 3-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylamino]propanoate is CCOC(=O)CCN(C)CC(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of ethyl 3-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylamino]propanoate?
The InChIKey is QMFZFSUEGJGLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-4-21-15(20)7-8-18(3)10-14(19)17-12-6-5-11(2)13(16)9-12/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,19).
What are the key properties of ethyl 3-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylamino]propanoate?
ethyl 3-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylamino]propanoate has a molecular weight of 312.80 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylamino]propanoate is sourced from PubChem (CID 62013382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).