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

C21H22N4O2 — CID 4632151

IUPAC8-ethyl-6-imino-3-(4-methylphenyl)-1-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(CCC)OC(c3ccc(C)cc3)C(C#N)(C#N)C1(C#N)C2CC
InChIInChI=1S/C21H22N4O2/c1-4-10-21-16(5-2)20(13-24,18(25)27-21)19(11-22,12-23)17(26-21)15-8-6-14(3)7-9-15/h6-9,16-17,25H,4-5,10H2,1-3H3/b25-18-
InChIKeyNZAWKSQIBZQJGB-BWAHOGKJSA-N
MW362.43 g/mol
LogP4.14
Rot. Bonds4

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

8-ethyl-6-imino-3-(4-methylphenyl)-1-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 4632151) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 8-ethyl-6-imino-3-(4-methylphenyl)-1-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name8-ethyl-6-imino-3-(4-methylphenyl)-1-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID4632151
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name8-ethyl-6-imino-3-(4-methylphenyl)-1-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(CCC)OC(c3ccc(C)cc3)C(C#N)(C#N)C1(C#N)C2CC
InChIInChI=1S/C21H22N4O2/c1-4-10-21-16(5-2)20(13-24,18(25)27-21)19(11-22,12-23)17(26-21)15-8-6-14(3)7-9-15/h6-9,16-17,25H,4-5,10H2,1-3H3/b25-18-
InChIKeyNZAWKSQIBZQJGB-BWAHOGKJSA-N
XLogP4.14
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

(1S,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-(4-methylphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 98350017
8-ethyl-6-imino-1-propyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4631979
(1R,3S,5S,8R)-3-(4-bromophenyl)-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 124836388
(1S,3S,5R,8R)-1-ethyl-6-imino-3-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 6580143
(1S,3R,5S,8S)-1-ethyl-6-imino-3-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 50935516
(1S,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 98349631
(1R,3R,5S,8S)-1-ethyl-6-imino-8-methyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 99639319
8-ethyl-6-imino-1-phenyl-3-pyridin-4-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4628999
methyl 4-(4,4,5-tricyano-8-ethyl-6-imino-1-phenyl-2,7-dioxabicyclo[3.2.1]octan-3-yl)benzoate
CID 4629144
1-ethyl-6-imino-8-methyl-3-(3-methylthiophen-2-yl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3399762
8-ethyl-6-imino-3-(3-methylthiophen-2-yl)-1-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4629621
8-benzyl-3-(4-tert-butylphenyl)-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4630277

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-6-imino-3-(4-methylphenyl)-1-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 8-ethyl-6-imino-3-(4-methylphenyl)-1-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 4632151) is 8-ethyl-6-imino-3-(4-methylphenyl)-1-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 8-ethyl-6-imino-3-(4-methylphenyl)-1-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 8-ethyl-6-imino-3-(4-methylphenyl)-1-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(CCC)OC(c3ccc(C)cc3)C(C#N)(C#N)C1(C#N)C2CC.
What is the InChIKey of 8-ethyl-6-imino-3-(4-methylphenyl)-1-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is NZAWKSQIBZQJGB-BWAHOGKJSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-4-10-21-16(5-2)20(13-24,18(25)27-21)19(11-22,12-23)17(26-21)15-8-6-14(3)7-9-15/h6-9,16-17,25H,4-5,10H2,1-3H3/b25-18-.
What are the key properties of 8-ethyl-6-imino-3-(4-methylphenyl)-1-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
8-ethyl-6-imino-3-(4-methylphenyl)-1-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 362.43 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-6-imino-3-(4-methylphenyl)-1-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 4632151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).