[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate

C19H23N3O4 — CID 2497854

IUPAC[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)O[C@@H](C)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C19H23N3O4/c1-5-25-18-16(7-6-12-20-18)19(24)26-13(2)17(23)21-14-8-10-15(11-9-14)22(3)4/h6-13H,5H2,1-4H3,(H,21,23)/t13-/m0/s1
InChIKeyODASIKYCAMHADM-ZDUSSCGKSA-N
MW357.41 g/mol
LogP2.73
Rot. Bonds7

About [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate

[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate (PubChem CID 2497854) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
PubChem CID2497854
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)O[C@@H](C)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C19H23N3O4/c1-5-25-18-16(7-6-12-20-18)19(24)26-13(2)17(23)21-14-8-10-15(11-9-14)22(3)4/h6-13H,5H2,1-4H3,(H,21,23)/t13-/m0/s1
InChIKeyODASIKYCAMHADM-ZDUSSCGKSA-N
XLogP2.73
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 2497861
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 2497669
[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 16524369
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 2495102
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 47003953
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 41013621
N-[4-(dimethylamino)phenyl]-2-(4-ethoxyphenoxy)propanamide
CID 53267102
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
CID 2358707
[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 31531619
4-O-[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55308126
[(2R)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 2122693
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735714

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate?
The IUPAC name of [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate (CID 2497854) is [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate is CCOc1ncccc1C(=O)O[C@@H](C)C(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate?
The InChIKey is ODASIKYCAMHADM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-5-25-18-16(7-6-12-20-18)19(24)26-13(2)17(23)21-14-8-10-15(11-9-14)22(3)4/h6-13H,5H2,1-4H3,(H,21,23)/t13-/m0/s1.
What are the key properties of [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate?
[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 2497854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).