3-[4-(dimethylamino)phenyl]-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

C20H21N5O2 — CID 3397632

IUPAC3-[4-(dimethylamino)phenyl]-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(CC)OC(c3ccc(N(C)C)cc3)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C20H21N5O2/c1-5-20-13(2)19(12-23,17(24)27-20)18(10-21,11-22)16(26-20)14-6-8-15(9-7-14)25(3)4/h6-9,13,16,24H,5H2,1-4H3/b24-17-
InChIKeyZRQHFBLRWRNIKP-ULJHMMPZSA-N
MW363.42 g/mol
LogP3.12
Rot. Bonds3

About 3-[4-(dimethylamino)phenyl]-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

3-[4-(dimethylamino)phenyl]-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 3397632) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID3397632
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name3-[4-(dimethylamino)phenyl]-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(CC)OC(c3ccc(N(C)C)cc3)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C20H21N5O2/c1-5-20-13(2)19(12-23,17(24)27-20)18(10-21,11-22)16(26-20)14-6-8-15(9-7-14)25(3)4/h6-9,13,16,24H,5H2,1-4H3/b24-17-
InChIKeyZRQHFBLRWRNIKP-ULJHMMPZSA-N
XLogP3.12
TPSA116.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 3397632) is 3-[4-(dimethylamino)phenyl]-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(CC)OC(c3ccc(N(C)C)cc3)C(C#N)(C#N)C1(C#N)C2C.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is ZRQHFBLRWRNIKP-ULJHMMPZSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-5-20-13(2)19(12-23,17(24)27-20)18(10-21,11-22)16(26-20)14-6-8-15(9-7-14)25(3)4/h6-9,13,16,24H,5H2,1-4H3/b24-17-.
What are the key properties of 3-[4-(dimethylamino)phenyl]-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
3-[4-(dimethylamino)phenyl]-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 363.42 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 3397632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).