2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile

C18H24N4O2 — CID 177238484

IUPAC2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile
SMILESCCN1CCCN(c2cc3c(cc2OC)C(CC#N)N(C)C3)C1=O
InChIInChI=1S/C18H24N4O2/c1-4-21-8-5-9-22(18(21)23)16-10-13-12-20(2)15(6-7-19)14(13)11-17(16)24-3/h10-11,15H,4-6,8-9,12H2,1-3H3
InChIKeyFFWRCOMZHFZBCV-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.75
Rot. Bonds4

About 2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile

2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile (PubChem CID 177238484) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile
PubChem CID177238484
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile
SMILESCCN1CCCN(c2cc3c(cc2OC)C(CC#N)N(C)C3)C1=O
InChIInChI=1S/C18H24N4O2/c1-4-21-8-5-9-22(18(21)23)16-10-13-12-20(2)15(6-7-19)14(13)11-17(16)24-3/h10-11,15H,4-6,8-9,12H2,1-3H3
InChIKeyFFWRCOMZHFZBCV-UHFFFAOYSA-N
XLogP2.75
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile?
The IUPAC name of 2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile (CID 177238484) is 2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile is CCN1CCCN(c2cc3c(cc2OC)C(CC#N)N(C)C3)C1=O.
What is the InChIKey of 2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile?
The InChIKey is FFWRCOMZHFZBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-4-21-8-5-9-22(18(21)23)16-10-13-12-20(2)15(6-7-19)14(13)11-17(16)24-3/h10-11,15H,4-6,8-9,12H2,1-3H3.
What are the key properties of 2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile?
2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile has a molecular weight of 328.42 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile is sourced from PubChem (CID 177238484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).