ethyl 4-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)anilino]-4-oxobutanoate

C18H21N3O3 — CID 71797931

IUPACethyl 4-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)anilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1cccc(-c2cnc3n2CCC3)c1
InChIInChI=1S/C18H21N3O3/c1-2-24-18(23)9-8-17(22)20-14-6-3-5-13(11-14)15-12-19-16-7-4-10-21(15)16/h3,5-6,11-12H,2,4,7-10H2,1H3,(H,20,22)
InChIKeyJCODNAJBLULYDL-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.78
Rot. Bonds6

About ethyl 4-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)anilino]-4-oxobutanoate

ethyl 4-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)anilino]-4-oxobutanoate (PubChem CID 71797931) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl 4-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)anilino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)anilino]-4-oxobutanoate
PubChem CID71797931
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Nameethyl 4-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)anilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1cccc(-c2cnc3n2CCC3)c1
InChIInChI=1S/C18H21N3O3/c1-2-24-18(23)9-8-17(22)20-14-6-3-5-13(11-14)15-12-19-16-7-4-10-21(15)16/h3,5-6,11-12H,2,4,7-10H2,1H3,(H,20,22)
InChIKeyJCODNAJBLULYDL-UHFFFAOYSA-N
XLogP2.78
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)anilino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)anilino]-4-oxobutanoate (CID 71797931) is ethyl 4-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)anilino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)anilino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)anilino]-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1cccc(-c2cnc3n2CCC3)c1.
What is the InChIKey of ethyl 4-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)anilino]-4-oxobutanoate?
The InChIKey is JCODNAJBLULYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-2-24-18(23)9-8-17(22)20-14-6-3-5-13(11-14)15-12-19-16-7-4-10-21(15)16/h3,5-6,11-12H,2,4,7-10H2,1H3,(H,20,22).
What are the key properties of ethyl 4-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)anilino]-4-oxobutanoate?
ethyl 4-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)anilino]-4-oxobutanoate has a molecular weight of 327.38 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)anilino]-4-oxobutanoate is sourced from PubChem (CID 71797931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).