(2E,7E)-9-(1,4-diazepan-1-yl)-5-ethenyl-3,8-dimethyl-6-(2,2,2-trifluoroethylimino)deca-2,4,7,9-tetraen-4-amine

C21H31F3N4 — CID 174097123

IUPAC(2E,7E)-9-(1,4-diazepan-1-yl)-5-ethenyl-3,8-dimethyl-6-(2,2,2-trifluoroethylimino)deca-2,4,7,9-tetraen-4-amine
SMILESC=CC(=C(N)/C(C)=C/C)C(/C=C(\C)C(=C)N1CCCNCC1)=N/CC(F)(F)F
InChIInChI=1S/C21H31F3N4/c1-6-15(3)20(25)18(7-2)19(27-14-21(22,23)24)13-16(4)17(5)28-11-8-9-26-10-12-28/h6-7,13,26H,2,5,8-12,14,25H2,1,3-4H3/b15-6+,16-13+,20-18?,27-19+
InChIKeyAVCWMIRIAMENHF-MOGQZWMCSA-N
MW396.50 g/mol
LogP4.11
Rot. Bonds7

About (2E,7E)-9-(1,4-diazepan-1-yl)-5-ethenyl-3,8-dimethyl-6-(2,2,2-trifluoroethylimino)deca-2,4,7,9-tetraen-4-amine

(2E,7E)-9-(1,4-diazepan-1-yl)-5-ethenyl-3,8-dimethyl-6-(2,2,2-trifluoroethylimino)deca-2,4,7,9-tetraen-4-amine (PubChem CID 174097123) has the molecular formula C21H31F3N4 and a molecular weight of 396.50 g/mol. Its IUPAC name is (2E,7E)-9-(1,4-diazepan-1-yl)-5-ethenyl-3,8-dimethyl-6-(2,2,2-trifluoroethylimino)deca-2,4,7,9-tetraen-4-amine.

Molecular Properties

Compound Name(2E,7E)-9-(1,4-diazepan-1-yl)-5-ethenyl-3,8-dimethyl-6-(2,2,2-trifluoroethylimino)deca-2,4,7,9-tetraen-4-amine
PubChem CID174097123
Molecular FormulaC21H31F3N4
Molecular Weight396.50 g/mol
Exact Mass396.25
IUPAC Name(2E,7E)-9-(1,4-diazepan-1-yl)-5-ethenyl-3,8-dimethyl-6-(2,2,2-trifluoroethylimino)deca-2,4,7,9-tetraen-4-amine
SMILESC=CC(=C(N)/C(C)=C/C)C(/C=C(\C)C(=C)N1CCCNCC1)=N/CC(F)(F)F
InChIInChI=1S/C21H31F3N4/c1-6-15(3)20(25)18(7-2)19(27-14-21(22,23)24)13-16(4)17(5)28-11-8-9-26-10-12-28/h6-7,13,26H,2,5,8-12,14,25H2,1,3-4H3/b15-6+,16-13+,20-18?,27-19+
InChIKeyAVCWMIRIAMENHF-MOGQZWMCSA-N
XLogP4.11
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,7E)-9-(1,4-diazepan-1-yl)-5-ethenyl-3,8-dimethyl-6-(2,2,2-trifluoroethylimino)deca-2,4,7,9-tetraen-4-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,7E)-9-(1,4-diazepan-1-yl)-5-ethenyl-3,8-dimethyl-6-(2,2,2-trifluoroethylimino)deca-2,4,7,9-tetraen-4-amine?
The IUPAC name of (2E,7E)-9-(1,4-diazepan-1-yl)-5-ethenyl-3,8-dimethyl-6-(2,2,2-trifluoroethylimino)deca-2,4,7,9-tetraen-4-amine (CID 174097123) is (2E,7E)-9-(1,4-diazepan-1-yl)-5-ethenyl-3,8-dimethyl-6-(2,2,2-trifluoroethylimino)deca-2,4,7,9-tetraen-4-amine.
What is the SMILES notation for (2E,7E)-9-(1,4-diazepan-1-yl)-5-ethenyl-3,8-dimethyl-6-(2,2,2-trifluoroethylimino)deca-2,4,7,9-tetraen-4-amine?
The canonical SMILES for (2E,7E)-9-(1,4-diazepan-1-yl)-5-ethenyl-3,8-dimethyl-6-(2,2,2-trifluoroethylimino)deca-2,4,7,9-tetraen-4-amine is C=CC(=C(N)/C(C)=C/C)C(/C=C(\C)C(=C)N1CCCNCC1)=N/CC(F)(F)F.
What is the InChIKey of (2E,7E)-9-(1,4-diazepan-1-yl)-5-ethenyl-3,8-dimethyl-6-(2,2,2-trifluoroethylimino)deca-2,4,7,9-tetraen-4-amine?
The InChIKey is AVCWMIRIAMENHF-MOGQZWMCSA-N. The full InChI is InChI=1S/C21H31F3N4/c1-6-15(3)20(25)18(7-2)19(27-14-21(22,23)24)13-16(4)17(5)28-11-8-9-26-10-12-28/h6-7,13,26H,2,5,8-12,14,25H2,1,3-4H3/b15-6+,16-13+,20-18?,27-19+.
What are the key properties of (2E,7E)-9-(1,4-diazepan-1-yl)-5-ethenyl-3,8-dimethyl-6-(2,2,2-trifluoroethylimino)deca-2,4,7,9-tetraen-4-amine?
(2E,7E)-9-(1,4-diazepan-1-yl)-5-ethenyl-3,8-dimethyl-6-(2,2,2-trifluoroethylimino)deca-2,4,7,9-tetraen-4-amine has a molecular weight of 396.50 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,7E)-9-(1,4-diazepan-1-yl)-5-ethenyl-3,8-dimethyl-6-(2,2,2-trifluoroethylimino)deca-2,4,7,9-tetraen-4-amine is sourced from PubChem (CID 174097123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).