ethyl 2-[(1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoate

C20H25N3O3 — CID 3241563

IUPACethyl 2-[(1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)N1CCn2c(C)ccc2C1CC
InChIInChI=1S/C20H25N3O3/c1-4-17-18-11-10-14(3)22(18)12-13-23(17)20(25)21-16-9-7-6-8-15(16)19(24)26-5-2/h6-11,17H,4-5,12-13H2,1-3H3,(H,21,25)
InChIKeyAODUZDZHSHRLCW-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.97
Rot. Bonds4

About ethyl 2-[(1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoate

ethyl 2-[(1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoate (PubChem CID 3241563) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is ethyl 2-[(1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoate
PubChem CID3241563
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Nameethyl 2-[(1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)N1CCn2c(C)ccc2C1CC
InChIInChI=1S/C20H25N3O3/c1-4-17-18-11-10-14(3)22(18)12-13-23(17)20(25)21-16-9-7-6-8-15(16)19(24)26-5-2/h6-11,17H,4-5,12-13H2,1-3H3,(H,21,25)
InChIKeyAODUZDZHSHRLCW-UHFFFAOYSA-N
XLogP3.97
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoate?
The IUPAC name of ethyl 2-[(1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoate (CID 3241563) is ethyl 2-[(1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 2-[(1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 2-[(1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoate is CCOC(=O)c1ccccc1NC(=O)N1CCn2c(C)ccc2C1CC.
What is the InChIKey of ethyl 2-[(1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoate?
The InChIKey is AODUZDZHSHRLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-4-17-18-11-10-14(3)22(18)12-13-23(17)20(25)21-16-9-7-6-8-15(16)19(24)26-5-2/h6-11,17H,4-5,12-13H2,1-3H3,(H,21,25).
What are the key properties of ethyl 2-[(1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoate?
ethyl 2-[(1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoate has a molecular weight of 355.44 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoate is sourced from PubChem (CID 3241563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).