3-(4-amino-3-methoxyanilino)-1-methylpyrrolidin-2-one

C12H17N3O2 — CID 106252196

IUPAC3-(4-amino-3-methoxyanilino)-1-methylpyrrolidin-2-one
SMILESCOc1cc(NC2CCN(C)C2=O)ccc1N
InChIInChI=1S/C12H17N3O2/c1-15-6-5-10(12(15)16)14-8-3-4-9(13)11(7-8)17-2/h3-4,7,10,14H,5-6,13H2,1-2H3
InChIKeyKILKYWOODZSSEB-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.92
Rot. Bonds3

About 3-(4-amino-3-methoxyanilino)-1-methylpyrrolidin-2-one

3-(4-amino-3-methoxyanilino)-1-methylpyrrolidin-2-one (PubChem CID 106252196) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-(4-amino-3-methoxyanilino)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-(4-amino-3-methoxyanilino)-1-methylpyrrolidin-2-one
PubChem CID106252196
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name3-(4-amino-3-methoxyanilino)-1-methylpyrrolidin-2-one
SMILESCOc1cc(NC2CCN(C)C2=O)ccc1N
InChIInChI=1S/C12H17N3O2/c1-15-6-5-10(12(15)16)14-8-3-4-9(13)11(7-8)17-2/h3-4,7,10,14H,5-6,13H2,1-2H3
InChIKeyKILKYWOODZSSEB-UHFFFAOYSA-N
XLogP0.92
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzamide
CID 114165297
3-(3-amino-4-nitroanilino)-1-methylpyrrolidin-2-one
CID 106258532
2-methoxy-4-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,4-diamine
CID 63669829
4-N-cyclooctyl-2-methoxybenzene-1,4-diamine
CID 63672291
3-(2,4-dibromo-5-methoxyanilino)-1-methylpyrrolidin-2-one
CID 103412782
4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzoic acid
CID 106257103
4-N-(1-cyclopropylpyrrolidin-3-yl)-2-methoxybenzene-1,4-diamine
CID 63676263
(3S)-3-(3,5-difluoroanilino)-1-methylpyrrolidin-2-one
CID 129369948
5-(4-amino-3-methoxyanilino)piperidin-2-one
CID 63675556
4-N-(1,1-dioxothiolan-3-yl)-2-methoxybenzene-1,4-diamine
CID 55232141
3-(2-amino-4-nitroanilino)-1-methylpyrrolidin-2-one
CID 106251715
4-amino-5-chloro-2-methoxy-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide
CID 119782044

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-methoxyanilino)-1-methylpyrrolidin-2-one?
The IUPAC name of 3-(4-amino-3-methoxyanilino)-1-methylpyrrolidin-2-one (CID 106252196) is 3-(4-amino-3-methoxyanilino)-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-(4-amino-3-methoxyanilino)-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-(4-amino-3-methoxyanilino)-1-methylpyrrolidin-2-one is COc1cc(NC2CCN(C)C2=O)ccc1N.
What is the InChIKey of 3-(4-amino-3-methoxyanilino)-1-methylpyrrolidin-2-one?
The InChIKey is KILKYWOODZSSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-15-6-5-10(12(15)16)14-8-3-4-9(13)11(7-8)17-2/h3-4,7,10,14H,5-6,13H2,1-2H3.
What are the key properties of 3-(4-amino-3-methoxyanilino)-1-methylpyrrolidin-2-one?
3-(4-amino-3-methoxyanilino)-1-methylpyrrolidin-2-one has a molecular weight of 235.29 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-methoxyanilino)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 106252196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).