2-(1,3-dimethylbenzimidazol-2-ylidene)-6-(3,3-dimethylmorpholin-4-yl)-3,6-dioxohexanenitrile

C21H26N4O3 — CID 47794929

IUPAC2-(1,3-dimethylbenzimidazol-2-ylidene)-6-(3,3-dimethylmorpholin-4-yl)-3,6-dioxohexanenitrile
SMILESCN1C(=C(C#N)C(=O)CCC(=O)N2CCOCC2(C)C)N(C)c2ccccc21
InChIInChI=1S/C21H26N4O3/c1-21(2)14-28-12-11-25(21)19(27)10-9-18(26)15(13-22)20-23(3)16-7-5-6-8-17(16)24(20)4/h5-8H,9-12,14H2,1-4H3
InChIKeyKJUALBUSLSRLSC-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.29
Rot. Bonds4

About 2-(1,3-dimethylbenzimidazol-2-ylidene)-6-(3,3-dimethylmorpholin-4-yl)-3,6-dioxohexanenitrile

2-(1,3-dimethylbenzimidazol-2-ylidene)-6-(3,3-dimethylmorpholin-4-yl)-3,6-dioxohexanenitrile (PubChem CID 47794929) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-(1,3-dimethylbenzimidazol-2-ylidene)-6-(3,3-dimethylmorpholin-4-yl)-3,6-dioxohexanenitrile.

Molecular Properties

Compound Name2-(1,3-dimethylbenzimidazol-2-ylidene)-6-(3,3-dimethylmorpholin-4-yl)-3,6-dioxohexanenitrile
PubChem CID47794929
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name2-(1,3-dimethylbenzimidazol-2-ylidene)-6-(3,3-dimethylmorpholin-4-yl)-3,6-dioxohexanenitrile
SMILESCN1C(=C(C#N)C(=O)CCC(=O)N2CCOCC2(C)C)N(C)c2ccccc21
InChIInChI=1S/C21H26N4O3/c1-21(2)14-28-12-11-25(21)19(27)10-9-18(26)15(13-22)20-23(3)16-7-5-6-8-17(16)24(20)4/h5-8H,9-12,14H2,1-4H3
InChIKeyKJUALBUSLSRLSC-UHFFFAOYSA-N
XLogP2.29
TPSA76.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethylbenzimidazol-2-ylidene)-6-(3,3-dimethylmorpholin-4-yl)-3,6-dioxohexanenitrile?
The IUPAC name of 2-(1,3-dimethylbenzimidazol-2-ylidene)-6-(3,3-dimethylmorpholin-4-yl)-3,6-dioxohexanenitrile (CID 47794929) is 2-(1,3-dimethylbenzimidazol-2-ylidene)-6-(3,3-dimethylmorpholin-4-yl)-3,6-dioxohexanenitrile.
What is the SMILES notation for 2-(1,3-dimethylbenzimidazol-2-ylidene)-6-(3,3-dimethylmorpholin-4-yl)-3,6-dioxohexanenitrile?
The canonical SMILES for 2-(1,3-dimethylbenzimidazol-2-ylidene)-6-(3,3-dimethylmorpholin-4-yl)-3,6-dioxohexanenitrile is CN1C(=C(C#N)C(=O)CCC(=O)N2CCOCC2(C)C)N(C)c2ccccc21.
What is the InChIKey of 2-(1,3-dimethylbenzimidazol-2-ylidene)-6-(3,3-dimethylmorpholin-4-yl)-3,6-dioxohexanenitrile?
The InChIKey is KJUALBUSLSRLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-21(2)14-28-12-11-25(21)19(27)10-9-18(26)15(13-22)20-23(3)16-7-5-6-8-17(16)24(20)4/h5-8H,9-12,14H2,1-4H3.
What are the key properties of 2-(1,3-dimethylbenzimidazol-2-ylidene)-6-(3,3-dimethylmorpholin-4-yl)-3,6-dioxohexanenitrile?
2-(1,3-dimethylbenzimidazol-2-ylidene)-6-(3,3-dimethylmorpholin-4-yl)-3,6-dioxohexanenitrile has a molecular weight of 382.46 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethylbenzimidazol-2-ylidene)-6-(3,3-dimethylmorpholin-4-yl)-3,6-dioxohexanenitrile is sourced from PubChem (CID 47794929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).