2-amino-6-[4-(diethylamino)phenyl]-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

C21H27N5O2 — CID 3371540

IUPAC2-amino-6-[4-(diethylamino)phenyl]-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCOC1(OCC)N=C(N)C2(C#N)C(c3ccc(N(CC)CC)cc3)C12C#N
InChIInChI=1S/C21H27N5O2/c1-5-26(6-2)16-11-9-15(10-12-16)17-19(13-22)18(24)25-21(27-7-3,28-8-4)20(17,19)14-23/h9-12,17H,5-8H2,1-4H3,(H2,24,25)
InChIKeyQMMVFHIEGZNANU-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.75
Rot. Bonds8

About 2-amino-6-[4-(diethylamino)phenyl]-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

2-amino-6-[4-(diethylamino)phenyl]-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 3371540) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-amino-6-[4-(diethylamino)phenyl]-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[4-(diethylamino)phenyl]-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID3371540
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name2-amino-6-[4-(diethylamino)phenyl]-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCOC1(OCC)N=C(N)C2(C#N)C(c3ccc(N(CC)CC)cc3)C12C#N
InChIInChI=1S/C21H27N5O2/c1-5-26(6-2)16-11-9-15(10-12-16)17-19(13-22)18(24)25-21(27-7-3,28-8-4)20(17,19)14-23/h9-12,17H,5-8H2,1-4H3,(H2,24,25)
InChIKeyQMMVFHIEGZNANU-UHFFFAOYSA-N
XLogP2.75
TPSA107.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-amino-6-[4-(diethylamino)phenyl]-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-6-(3,4-dichlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3381183
2-amino-4,4-dibutoxy-6-[4-(dimethylamino)phenyl]-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3371466
(1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982368
(1R,5S,6S)-2-amino-6-(3-bromophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 99736718
(1S,5R,6S)-2-amino-6-(2,6-dichlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982389
(1R,5S,6S)-2-amino-4,4-diethoxy-6-(2-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 99736730
(1S,5R,6S)-2-amino-4,4-diethoxy-6-(2-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127469
(1S,5R,6R)-2-amino-4,4-diethoxy-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127477
2-amino-4,4-diethoxy-6-(2-fluorophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3357251
2-amino-6-(2,5-difluorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3378628
(1S,5S,6R)-2-amino-6-(2,3-dichlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98065788
(1S,5R,6R)-2-amino-4,4-dimethoxy-6-phenyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127431

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[4-(diethylamino)phenyl]-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[4-(diethylamino)phenyl]-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 3371540) is 2-amino-6-[4-(diethylamino)phenyl]-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[4-(diethylamino)phenyl]-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[4-(diethylamino)phenyl]-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCOC1(OCC)N=C(N)C2(C#N)C(c3ccc(N(CC)CC)cc3)C12C#N.
What is the InChIKey of 2-amino-6-[4-(diethylamino)phenyl]-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is QMMVFHIEGZNANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-5-26(6-2)16-11-9-15(10-12-16)17-19(13-22)18(24)25-21(27-7-3,28-8-4)20(17,19)14-23/h9-12,17H,5-8H2,1-4H3,(H2,24,25).
What are the key properties of 2-amino-6-[4-(diethylamino)phenyl]-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
2-amino-6-[4-(diethylamino)phenyl]-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 381.48 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[4-(diethylamino)phenyl]-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 3371540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).