3-methoxy-4-(4-methylimidazol-1-yl)aniline;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one

C26H30N6O3 — CID 161433764

IUPAC3-methoxy-4-(4-methylimidazol-1-yl)aniline;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one
SMILESCOc1cc(N)ccc1-n1cnc(C)c1.COc1cc(N2CCCC2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C15H17N3O2.C11H13N3O/c1-11-9-17(10-16-11)13-6-5-12(8-14(13)20-2)18-7-3-4-15(18)19;1-8-6-14(7-13-8)10-4-3-9(12)5-11(10)15-2/h5-6,8-10H,3-4,7H2,1-2H3;3-7H,12H2,1-2H3
InChIKeyVYJDTGQHACIDLN-UHFFFAOYSA-N
MW474.57 g/mol
LogP4.09
Rot. Bonds5

About 3-methoxy-4-(4-methylimidazol-1-yl)aniline;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one

3-methoxy-4-(4-methylimidazol-1-yl)aniline;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one (PubChem CID 161433764) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 3-methoxy-4-(4-methylimidazol-1-yl)aniline;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-methoxy-4-(4-methylimidazol-1-yl)aniline;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one
PubChem CID161433764
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name3-methoxy-4-(4-methylimidazol-1-yl)aniline;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one
SMILESCOc1cc(N)ccc1-n1cnc(C)c1.COc1cc(N2CCCC2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C15H17N3O2.C11H13N3O/c1-11-9-17(10-16-11)13-6-5-12(8-14(13)20-2)18-7-3-4-15(18)19;1-8-6-14(7-13-8)10-4-3-9(12)5-11(10)15-2/h5-6,8-10H,3-4,7H2,1-2H3;3-7H,12H2,1-2H3
InChIKeyVYJDTGQHACIDLN-UHFFFAOYSA-N
XLogP4.09
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-methoxy-4-(4-methylimidazol-1-yl)aniline
CID 144841192
3-[(4-chlorophenyl)methyl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one
CID 160616712
3-[(2,5-dimethoxyphenyl)methylamino]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one
CID 67808898
4-(4-chloroimidazol-1-yl)-3-methoxyaniline
CID 58075757
1-(4-amino-2-methoxyphenyl)azepane-2,7-dione
CID 43382567
dimethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635430
(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 58548909
[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanamine
CID 68592145
1-(3-methoxy-4-propan-2-ylphenyl)pyrrolidin-2-one
CID 146634256
3-[(2-fluorophenyl)methylamino]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one
CID 67701484
7-[1-(cyclopropylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3H-isoindol-1-one
CID 67808210
N-[1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-oxopyrrolidin-3-yl]cyclohexa-2,4-diene-1-carboxamide
CID 70803503

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(4-methylimidazol-1-yl)aniline;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one?
The IUPAC name of 3-methoxy-4-(4-methylimidazol-1-yl)aniline;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one (CID 161433764) is 3-methoxy-4-(4-methylimidazol-1-yl)aniline;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 3-methoxy-4-(4-methylimidazol-1-yl)aniline;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 3-methoxy-4-(4-methylimidazol-1-yl)aniline;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one is COc1cc(N)ccc1-n1cnc(C)c1.COc1cc(N2CCCC2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of 3-methoxy-4-(4-methylimidazol-1-yl)aniline;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one?
The InChIKey is VYJDTGQHACIDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2.C11H13N3O/c1-11-9-17(10-16-11)13-6-5-12(8-14(13)20-2)18-7-3-4-15(18)19;1-8-6-14(7-13-8)10-4-3-9(12)5-11(10)15-2/h5-6,8-10H,3-4,7H2,1-2H3;3-7H,12H2,1-2H3.
What are the key properties of 3-methoxy-4-(4-methylimidazol-1-yl)aniline;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one?
3-methoxy-4-(4-methylimidazol-1-yl)aniline;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one has a molecular weight of 474.57 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(4-methylimidazol-1-yl)aniline;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 161433764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).