methyl 4-amino-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-2-carboxylate

C15H17N3O3 — CID 61294227

IUPACmethyl 4-amino-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(N)cn1CC(=O)Nc1cccc(C)c1
InChIInChI=1S/C15H17N3O3/c1-10-4-3-5-12(6-10)17-14(19)9-18-8-11(16)7-13(18)15(20)21-2/h3-8H,9,16H2,1-2H3,(H,17,19)
InChIKeyTVJXUPHBXHWVTF-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.80
Rot. Bonds4

About methyl 4-amino-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-2-carboxylate

methyl 4-amino-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-2-carboxylate (PubChem CID 61294227) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is methyl 4-amino-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-2-carboxylate
PubChem CID61294227
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Namemethyl 4-amino-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(N)cn1CC(=O)Nc1cccc(C)c1
InChIInChI=1S/C15H17N3O3/c1-10-4-3-5-12(6-10)17-14(19)9-18-8-11(16)7-13(18)15(20)21-2/h3-8H,9,16H2,1-2H3,(H,17,19)
InChIKeyTVJXUPHBXHWVTF-UHFFFAOYSA-N
XLogP1.80
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-amino-4-methyl-2-oxo-1-pyridinyl)-N-(3-methylphenyl)acetamide
CID 79354801
ethyl 1-[2-(3-methylanilino)-2-oxoethyl]pyrazole-4-carboxylate
CID 81495449
2-(3-ethyl-2-oxoimidazol-1-yl)-N-(3-methylphenyl)acetamide
CID 116624138
methyl 3-[(4-amino-1-ethylpyrrole-2-carbonyl)amino]benzoate
CID 61112066
N-(3-aminophenyl)-2-(5-methyl-2-oxopyrimidin-1-yl)acetamide
CID 63206473
ethyl 2,5-dimethyl-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-3-carboxylate
CID 9039178
[2-(3-methylanilino)-2-oxoethyl] acetate
CID 531943
2-(azocan-1-yl)-N-(3-methylphenyl)acetamide
CID 2655272
2-(4-bromopyrazol-1-yl)-N-(3-methylphenyl)acetamide
CID 60865505
N-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604930
4-amino-3-methoxy-N-(3-methylphenyl)butanamide
CID 103154212
2-(5-amino-2-oxo-1-pyridinyl)-N-(3-ethoxyphenyl)acetamide
CID 62814962

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 4-amino-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-2-carboxylate (CID 61294227) is methyl 4-amino-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-amino-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-amino-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-2-carboxylate is COC(=O)c1cc(N)cn1CC(=O)Nc1cccc(C)c1.
What is the InChIKey of methyl 4-amino-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-2-carboxylate?
The InChIKey is TVJXUPHBXHWVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10-4-3-5-12(6-10)17-14(19)9-18-8-11(16)7-13(18)15(20)21-2/h3-8H,9,16H2,1-2H3,(H,17,19).
What are the key properties of methyl 4-amino-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-2-carboxylate?
methyl 4-amino-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-2-carboxylate has a molecular weight of 287.32 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-2-carboxylate is sourced from PubChem (CID 61294227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).