methyl 3-[[3-(2-chloroanilino)-3-oxopropyl]-methylamino]propanoate

C14H19ClN2O3 — CID 62012452

IUPACmethyl 3-[[3-(2-chloroanilino)-3-oxopropyl]-methylamino]propanoate
SMILESCOC(=O)CCN(C)CCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C14H19ClN2O3/c1-17(10-8-14(19)20-2)9-7-13(18)16-12-6-4-3-5-11(12)15/h3-6H,7-10H2,1-2H3,(H,16,18)
InChIKeyGVXMFMKROAXCKD-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.16
Rot. Bonds7

About methyl 3-[[3-(2-chloroanilino)-3-oxopropyl]-methylamino]propanoate

methyl 3-[[3-(2-chloroanilino)-3-oxopropyl]-methylamino]propanoate (PubChem CID 62012452) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is methyl 3-[[3-(2-chloroanilino)-3-oxopropyl]-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[3-(2-chloroanilino)-3-oxopropyl]-methylamino]propanoate
PubChem CID62012452
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Namemethyl 3-[[3-(2-chloroanilino)-3-oxopropyl]-methylamino]propanoate
SMILESCOC(=O)CCN(C)CCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C14H19ClN2O3/c1-17(10-8-14(19)20-2)9-7-13(18)16-12-6-4-3-5-11(12)15/h3-6H,7-10H2,1-2H3,(H,16,18)
InChIKeyGVXMFMKROAXCKD-UHFFFAOYSA-N
XLogP2.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chlorophenyl)-3-[(2,3-dichlorophenyl)methyl-methylamino]propanamide
CID 24587420
3-[(3-amino-2,2-dimethylpropyl)-methylamino]-N-(2-chlorophenyl)propanamide;hydrochloride
CID 119928884
methyl 2-[[3-(2,6-dichloroanilino)-3-oxopropyl]-methylamino]acetate
CID 60706675
3-[azetidin-3-yl(methyl)amino]-N-(2-chlorophenyl)propanamide
CID 66186658
N-(2-chlorophenyl)-2-[2-[2-methoxyethyl(methyl)amino]ethylamino]acetamide
CID 62843980
3-[acetyl(tert-butyl)amino]-N-(2-chlorophenyl)propanamide
CID 113122534
3-(N-acetyl-2,3-dichloroanilino)-N-(2-chlorophenyl)propanamide
CID 113134341
3-amino-N-(2-chlorophenyl)propanamide
CID 22692042
N-(2-chlorophenyl)-3-methylsulfonylpropanamide
CID 47160250
N-(2-chlorophenyl)-3-[2-hydroxyethyl(propyl)amino]propanamide
CID 60774874
N-(2-chlorophenyl)-3-[2-hydroxyethyl(propan-2-yl)amino]propanamide
CID 62021726
3-[(4-aminocyclohexyl)-methylamino]-N-(2-chlorophenyl)propanamide
CID 79112697

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(2-chloroanilino)-3-oxopropyl]-methylamino]propanoate?
The IUPAC name of methyl 3-[[3-(2-chloroanilino)-3-oxopropyl]-methylamino]propanoate (CID 62012452) is methyl 3-[[3-(2-chloroanilino)-3-oxopropyl]-methylamino]propanoate.
What is the SMILES notation for methyl 3-[[3-(2-chloroanilino)-3-oxopropyl]-methylamino]propanoate?
The canonical SMILES for methyl 3-[[3-(2-chloroanilino)-3-oxopropyl]-methylamino]propanoate is COC(=O)CCN(C)CCC(=O)Nc1ccccc1Cl.
What is the InChIKey of methyl 3-[[3-(2-chloroanilino)-3-oxopropyl]-methylamino]propanoate?
The InChIKey is GVXMFMKROAXCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-17(10-8-14(19)20-2)9-7-13(18)16-12-6-4-3-5-11(12)15/h3-6H,7-10H2,1-2H3,(H,16,18).
What are the key properties of methyl 3-[[3-(2-chloroanilino)-3-oxopropyl]-methylamino]propanoate?
methyl 3-[[3-(2-chloroanilino)-3-oxopropyl]-methylamino]propanoate has a molecular weight of 298.77 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(2-chloroanilino)-3-oxopropyl]-methylamino]propanoate is sourced from PubChem (CID 62012452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).