methyl 3-[[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-methylamino]propanoate

C12H16ClN3O3 — CID 62011670

IUPACmethyl 3-[[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-methylamino]propanoate
SMILESCOC(=O)CCN(C)CC(=O)Nc1cccnc1Cl
InChIInChI=1S/C12H16ClN3O3/c1-16(7-5-11(18)19-2)8-10(17)15-9-4-3-6-14-12(9)13/h3-4,6H,5,7-8H2,1-2H3,(H,15,17)
InChIKeyAWWFHDYUQYMXES-UHFFFAOYSA-N
MW285.73 g/mol
LogP1.17
Rot. Bonds6

About methyl 3-[[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-methylamino]propanoate

methyl 3-[[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-methylamino]propanoate (PubChem CID 62011670) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is methyl 3-[[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-methylamino]propanoate
PubChem CID62011670
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Namemethyl 3-[[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-methylamino]propanoate
SMILESCOC(=O)CCN(C)CC(=O)Nc1cccnc1Cl
InChIInChI=1S/C12H16ClN3O3/c1-16(7-5-11(18)19-2)8-10(17)15-9-4-3-6-14-12(9)13/h3-4,6H,5,7-8H2,1-2H3,(H,15,17)
InChIKeyAWWFHDYUQYMXES-UHFFFAOYSA-N
XLogP1.17
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-bromophenoxy)ethyl-methylamino]-N-(2-chloro-3-pyridinyl)acetamide
CID 8675847
N-(2-chloro-3-pyridinyl)-2-[(3-methoxyphenyl)methyl-methylamino]acetamide
CID 8556360
2-[(3-amino-2,2-dimethylpropyl)-methylamino]-N-(2-chloro-3-pyridinyl)acetamide
CID 79653209
2-[(2-bromophenyl)methyl-methylamino]-N-(2-chloro-3-pyridinyl)acetamide
CID 8554679
2-[[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide
CID 8676287
N-(2-chloro-3-pyridinyl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]acetamide
CID 8558761
N-(2-chloro-3-pyridinyl)-2-[2-hydroxyethyl(propan-2-yl)amino]acetamide
CID 60691996
methyl 3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-methylamino]propanoate
CID 62012088
methyl 3-[[3-(2-chloroanilino)-3-oxopropyl]-methylamino]propanoate
CID 62012452
2-[benzyl(ethyl)amino]-N-(2-chloro-3-pyridinyl)acetamide
CID 8547504
N-(2-chloro-3-pyridinyl)-2-(methylamino)acetamide
CID 43222204
N-(2-chloro-3-pyridinyl)-2-[(2-hydroxycyclohexyl)-methylamino]acetamide
CID 102636426

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-methylamino]propanoate?
The IUPAC name of methyl 3-[[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-methylamino]propanoate (CID 62011670) is methyl 3-[[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-methylamino]propanoate.
What is the SMILES notation for methyl 3-[[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-methylamino]propanoate?
The canonical SMILES for methyl 3-[[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-methylamino]propanoate is COC(=O)CCN(C)CC(=O)Nc1cccnc1Cl.
What is the InChIKey of methyl 3-[[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-methylamino]propanoate?
The InChIKey is AWWFHDYUQYMXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c1-16(7-5-11(18)19-2)8-10(17)15-9-4-3-6-14-12(9)13/h3-4,6H,5,7-8H2,1-2H3,(H,15,17).
What are the key properties of methyl 3-[[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-methylamino]propanoate?
methyl 3-[[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-methylamino]propanoate has a molecular weight of 285.73 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-methylamino]propanoate is sourced from PubChem (CID 62011670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).