methyl 4-[3-(5-methyl-1H-imidazol-4-yl)anilino]-4-oxobutanoate

C15H17N3O3 — CID 110735757

IUPACmethyl 4-[3-(5-methyl-1H-imidazol-4-yl)anilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cccc(-c2nc[nH]c2C)c1
InChIInChI=1S/C15H17N3O3/c1-10-15(17-9-16-10)11-4-3-5-12(8-11)18-13(19)6-7-14(20)21-2/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyMXJBCPVAWXKILL-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.28
Rot. Bonds5

About methyl 4-[3-(5-methyl-1H-imidazol-4-yl)anilino]-4-oxobutanoate

methyl 4-[3-(5-methyl-1H-imidazol-4-yl)anilino]-4-oxobutanoate (PubChem CID 110735757) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is methyl 4-[3-(5-methyl-1H-imidazol-4-yl)anilino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[3-(5-methyl-1H-imidazol-4-yl)anilino]-4-oxobutanoate
PubChem CID110735757
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Namemethyl 4-[3-(5-methyl-1H-imidazol-4-yl)anilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cccc(-c2nc[nH]c2C)c1
InChIInChI=1S/C15H17N3O3/c1-10-15(17-9-16-10)11-4-3-5-12(8-11)18-13(19)6-7-14(20)21-2/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyMXJBCPVAWXKILL-UHFFFAOYSA-N
XLogP2.28
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethoxyphenyl)-N-[3-(5-methyl-1H-imidazol-4-yl)phenyl]acetamide
CID 110745856
N-[3-(5-methyl-1H-imidazol-4-yl)phenyl]benzamide
CID 110735763
N-[3-(5-methyl-1H-imidazol-4-yl)phenyl]-4-pyrrol-1-ylbenzamide
CID 110745870
methyl 4-[3-(dimethylamino)anilino]-4-oxobutanoate
CID 108797566
methyl 4-[3-(2-methylpropanoylamino)anilino]-4-oxobutanoate
CID 17189183
methyl 4-[3-(2-methylpropoxy)anilino]-4-oxobutanoate
CID 17079568
N-[3-(5-methyl-1H-imidazol-4-yl)phenyl]-2-oxochromene-3-carboxamide
CID 110745871
4-[3-(1H-imidazol-2-yl)anilino]-4-oxobutanoic acid
CID 110471079
3-(4-methoxyphenyl)-N-[3-(5-methyl-1H-pyrazol-3-yl)phenyl]propanamide
CID 110732503
methyl 4-(4-anilinoanilino)-4-oxobutanoate
CID 730573
methyl 4-(1H-indol-6-ylamino)-4-oxobutanoate
CID 110730795
methyl 5-(3-chloroanilino)-5-oxopentanoate
CID 3987569

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(5-methyl-1H-imidazol-4-yl)anilino]-4-oxobutanoate?
The IUPAC name of methyl 4-[3-(5-methyl-1H-imidazol-4-yl)anilino]-4-oxobutanoate (CID 110735757) is methyl 4-[3-(5-methyl-1H-imidazol-4-yl)anilino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[3-(5-methyl-1H-imidazol-4-yl)anilino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[3-(5-methyl-1H-imidazol-4-yl)anilino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1cccc(-c2nc[nH]c2C)c1.
What is the InChIKey of methyl 4-[3-(5-methyl-1H-imidazol-4-yl)anilino]-4-oxobutanoate?
The InChIKey is MXJBCPVAWXKILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10-15(17-9-16-10)11-4-3-5-12(8-11)18-13(19)6-7-14(20)21-2/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of methyl 4-[3-(5-methyl-1H-imidazol-4-yl)anilino]-4-oxobutanoate?
methyl 4-[3-(5-methyl-1H-imidazol-4-yl)anilino]-4-oxobutanoate has a molecular weight of 287.32 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(5-methyl-1H-imidazol-4-yl)anilino]-4-oxobutanoate is sourced from PubChem (CID 110735757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).