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

C21H23N5O2 — CID 3393026

IUPAC3-[4-(diethylamino)phenyl]-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(C)OC(c3ccc(N(CC)CC)cc3)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C21H23N5O2/c1-5-26(6-2)16-9-7-15(8-10-16)17-20(11-22,12-23)21(13-24)14(3)19(4,27-17)28-18(21)25/h7-10,14,17,25H,5-6H2,1-4H3/b25-18-
InChIKeyGVUUUINMDUBABJ-BWAHOGKJSA-N
MW377.45 g/mol
LogP3.51
Rot. Bonds4

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

3-[4-(diethylamino)phenyl]-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 3393026) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 3-[4-(diethylamino)phenyl]-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name3-[4-(diethylamino)phenyl]-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID3393026
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name3-[4-(diethylamino)phenyl]-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(C)OC(c3ccc(N(CC)CC)cc3)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C21H23N5O2/c1-5-26(6-2)16-9-7-15(8-10-16)17-20(11-22,12-23)21(13-24)14(3)19(4,27-17)28-18(21)25/h7-10,14,17,25H,5-6H2,1-4H3/b25-18-
InChIKeyGVUUUINMDUBABJ-BWAHOGKJSA-N
XLogP3.51
TPSA116.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.51
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-(diethylamino)phenyl]-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 3-[4-(diethylamino)phenyl]-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 3393026) is 3-[4-(diethylamino)phenyl]-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 3-[4-(diethylamino)phenyl]-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 3-[4-(diethylamino)phenyl]-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(C)OC(c3ccc(N(CC)CC)cc3)C(C#N)(C#N)C1(C#N)C2C.
What is the InChIKey of 3-[4-(diethylamino)phenyl]-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is GVUUUINMDUBABJ-BWAHOGKJSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-5-26(6-2)16-9-7-15(8-10-16)17-20(11-22,12-23)21(13-24)14(3)19(4,27-17)28-18(21)25/h7-10,14,17,25H,5-6H2,1-4H3/b25-18-.
What are the key properties of 3-[4-(diethylamino)phenyl]-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
3-[4-(diethylamino)phenyl]-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 377.45 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)phenyl]-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 3393026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).