(1E)-1-(ethylideneamino)-N-[[1-[4-[(Z,2E)-2-ethylidenehex-3-enyl]piperazin-1-yl]cyclopropyl]methyl]-3-(trifluoromethyl)buta-1,3-dien-2-amine

C23H35F3N4 — CID 145237544

IUPAC(1E)-1-(ethylideneamino)-N-[[1-[4-[(Z,2E)-2-ethylidenehex-3-enyl]piperazin-1-yl]cyclopropyl]methyl]-3-(trifluoromethyl)buta-1,3-dien-2-amine
SMILESC=C(/C(=C\N=C\C)NCC1(N2CCN(CC(/C=C\CC)=C/C)CC2)CC1)C(F)(F)F
InChIInChI=1S/C23H35F3N4/c1-5-8-9-20(6-2)17-29-12-14-30(15-13-29)22(10-11-22)18-28-21(16-27-7-3)19(4)23(24,25)26/h6-9,16,28H,4-5,10-15,17-18H2,1-3H3/b9-8-,20-6+,21-16+,27-7+
InChIKeyGQNJCDUAEVEQON-OVBIJKNQSA-N
MW424.56 g/mol
LogP4.69
Rot. Bonds10

About (1E)-1-(ethylideneamino)-N-[[1-[4-[(Z,2E)-2-ethylidenehex-3-enyl]piperazin-1-yl]cyclopropyl]methyl]-3-(trifluoromethyl)buta-1,3-dien-2-amine

(1E)-1-(ethylideneamino)-N-[[1-[4-[(Z,2E)-2-ethylidenehex-3-enyl]piperazin-1-yl]cyclopropyl]methyl]-3-(trifluoromethyl)buta-1,3-dien-2-amine (PubChem CID 145237544) has the molecular formula C23H35F3N4 and a molecular weight of 424.56 g/mol. Its IUPAC name is (1E)-1-(ethylideneamino)-N-[[1-[4-[(Z,2E)-2-ethylidenehex-3-enyl]piperazin-1-yl]cyclopropyl]methyl]-3-(trifluoromethyl)buta-1,3-dien-2-amine.

Molecular Properties

Compound Name(1E)-1-(ethylideneamino)-N-[[1-[4-[(Z,2E)-2-ethylidenehex-3-enyl]piperazin-1-yl]cyclopropyl]methyl]-3-(trifluoromethyl)buta-1,3-dien-2-amine
PubChem CID145237544
Molecular FormulaC23H35F3N4
Molecular Weight424.56 g/mol
Exact Mass424.28
IUPAC Name(1E)-1-(ethylideneamino)-N-[[1-[4-[(Z,2E)-2-ethylidenehex-3-enyl]piperazin-1-yl]cyclopropyl]methyl]-3-(trifluoromethyl)buta-1,3-dien-2-amine
SMILESC=C(/C(=C\N=C\C)NCC1(N2CCN(CC(/C=C\CC)=C/C)CC2)CC1)C(F)(F)F
InChIInChI=1S/C23H35F3N4/c1-5-8-9-20(6-2)17-29-12-14-30(15-13-29)22(10-11-22)18-28-21(16-27-7-3)19(4)23(24,25)26/h6-9,16,28H,4-5,10-15,17-18H2,1-3H3/b9-8-,20-6+,21-16+,27-7+
InChIKeyGQNJCDUAEVEQON-OVBIJKNQSA-N
XLogP4.69
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E,5Z)-3-N-[(E)-2-aminoethenyl]-4-ethylidene-2-(ethylideneamino)-3-N-methyl-5-N-[(2E)-2-[(Z)-prop-1-enyl]-4-(trifluoromethyl)penta-2,4-dienyl]octa-2,5-diene-3,5-diamine;N-[(Z)-but-1-enyl]ethanimine
CID 143343933
(2E,4E,5Z)-3-N-[(E)-2-aminoethenyl]-4-ethylidene-2-(ethylideneamino)-3-N-methyl-5-N-[(2E)-2-[(Z)-prop-1-enyl]-4-(trifluoromethyl)penta-2,4-dienyl]octa-2,5-diene-3,5-diamine
CID 143343934

Frequently Asked Questions

What is the IUPAC name of (1E)-1-(ethylideneamino)-N-[[1-[4-[(Z,2E)-2-ethylidenehex-3-enyl]piperazin-1-yl]cyclopropyl]methyl]-3-(trifluoromethyl)buta-1,3-dien-2-amine?
The IUPAC name of (1E)-1-(ethylideneamino)-N-[[1-[4-[(Z,2E)-2-ethylidenehex-3-enyl]piperazin-1-yl]cyclopropyl]methyl]-3-(trifluoromethyl)buta-1,3-dien-2-amine (CID 145237544) is (1E)-1-(ethylideneamino)-N-[[1-[4-[(Z,2E)-2-ethylidenehex-3-enyl]piperazin-1-yl]cyclopropyl]methyl]-3-(trifluoromethyl)buta-1,3-dien-2-amine.
What is the SMILES notation for (1E)-1-(ethylideneamino)-N-[[1-[4-[(Z,2E)-2-ethylidenehex-3-enyl]piperazin-1-yl]cyclopropyl]methyl]-3-(trifluoromethyl)buta-1,3-dien-2-amine?
The canonical SMILES for (1E)-1-(ethylideneamino)-N-[[1-[4-[(Z,2E)-2-ethylidenehex-3-enyl]piperazin-1-yl]cyclopropyl]methyl]-3-(trifluoromethyl)buta-1,3-dien-2-amine is C=C(/C(=C\N=C\C)NCC1(N2CCN(CC(/C=C\CC)=C/C)CC2)CC1)C(F)(F)F.
What is the InChIKey of (1E)-1-(ethylideneamino)-N-[[1-[4-[(Z,2E)-2-ethylidenehex-3-enyl]piperazin-1-yl]cyclopropyl]methyl]-3-(trifluoromethyl)buta-1,3-dien-2-amine?
The InChIKey is GQNJCDUAEVEQON-OVBIJKNQSA-N. The full InChI is InChI=1S/C23H35F3N4/c1-5-8-9-20(6-2)17-29-12-14-30(15-13-29)22(10-11-22)18-28-21(16-27-7-3)19(4)23(24,25)26/h6-9,16,28H,4-5,10-15,17-18H2,1-3H3/b9-8-,20-6+,21-16+,27-7+.
What are the key properties of (1E)-1-(ethylideneamino)-N-[[1-[4-[(Z,2E)-2-ethylidenehex-3-enyl]piperazin-1-yl]cyclopropyl]methyl]-3-(trifluoromethyl)buta-1,3-dien-2-amine?
(1E)-1-(ethylideneamino)-N-[[1-[4-[(Z,2E)-2-ethylidenehex-3-enyl]piperazin-1-yl]cyclopropyl]methyl]-3-(trifluoromethyl)buta-1,3-dien-2-amine has a molecular weight of 424.56 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(ethylideneamino)-N-[[1-[4-[(Z,2E)-2-ethylidenehex-3-enyl]piperazin-1-yl]cyclopropyl]methyl]-3-(trifluoromethyl)buta-1,3-dien-2-amine is sourced from PubChem (CID 145237544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).