(E)-2-[(Z)-3-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-2-methylprop-1-enyl]prop-1-ene-1,3-diamine

C28H48FN5 — CID 143279597

IUPAC(E)-2-[(Z)-3-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-2-methylprop-1-enyl]prop-1-ene-1,3-diamine
SMILESC=C/C(C)=C\C(F)=C(/CC)CN1CCC(N2CCN(C/C(C)=C\C(=C/N)CN)CC2CC)CC1
InChIInChI=1S/C28H48FN5/c1-6-22(4)16-28(29)25(7-2)20-32-11-9-27(10-12-32)34-14-13-33(21-26(34)8-3)19-23(5)15-24(17-30)18-31/h6,15-17,26-27H,1,7-14,18-21,30-31H2,2-5H3/b22-16-,23-15-,24-17+,28-25-
InChIKeyJGZLHEUORFZKQD-GUTNFWPISA-N
MW473.73 g/mol
LogP4.36
Rot. Bonds11

About (E)-2-[(Z)-3-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-2-methylprop-1-enyl]prop-1-ene-1,3-diamine

(E)-2-[(Z)-3-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-2-methylprop-1-enyl]prop-1-ene-1,3-diamine (PubChem CID 143279597) has the molecular formula C28H48FN5 and a molecular weight of 473.73 g/mol. Its IUPAC name is (E)-2-[(Z)-3-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-2-methylprop-1-enyl]prop-1-ene-1,3-diamine.

Molecular Properties

Compound Name(E)-2-[(Z)-3-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-2-methylprop-1-enyl]prop-1-ene-1,3-diamine
PubChem CID143279597
Molecular FormulaC28H48FN5
Molecular Weight473.73 g/mol
Exact Mass473.39
IUPAC Name(E)-2-[(Z)-3-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-2-methylprop-1-enyl]prop-1-ene-1,3-diamine
SMILESC=C/C(C)=C\C(F)=C(/CC)CN1CCC(N2CCN(C/C(C)=C\C(=C/N)CN)CC2CC)CC1
InChIInChI=1S/C28H48FN5/c1-6-22(4)16-28(29)25(7-2)20-32-11-9-27(10-12-32)34-14-13-33(21-26(34)8-3)19-23(5)15-24(17-30)18-31/h6,15-17,26-27H,1,7-14,18-21,30-31H2,2-5H3/b22-16-,23-15-,24-17+,28-25-
InChIKeyJGZLHEUORFZKQD-GUTNFWPISA-N
XLogP4.36
TPSA61.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.73
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-2-[(Z)-3-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-2-methylprop-1-enyl]prop-1-ene-1,3-diamine with MolForge

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Launch Full Analysis

Related Compounds

1-[1-[(2E,3E,5E)-3,5-difluoro-2-(fluoromethylidene)hepta-3,5-dienyl]piperidin-4-yl]-2-ethylpiperazine
CID 143280108
1-[1-[(2Z,4Z)-2-ethenyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]-2-ethylpiperazine
CID 143280157
(E)-2-[(E)-3-[4-[1-[(2Z,4E)-5-bromo-3-fluoro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-chloroprop-1-enyl]-N-methylprop-1-ene-1,3-diamine
CID 143279691
1-[1-[(3Z,5E)-5,7-difluoro-2-methylocta-3,5,7-trienyl]piperidin-4-yl]-4-[(3Z,5E)-3-methyl-5-prop-1-en-2-ylhepta-1,3,5-trien-2-yl]piperazine
CID 143279917
(1E,3E)-4-chloro-5-[4-[1-[(2Z,3Z,5E)-5-chloro-2-(1-fluoroethylidene)-3-methylhepta-3,5-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-N-ethenyl-2-N-methylpenta-1,3-diene-1,2-diamine
CID 143280113
(1Z,3Z)-2-but-3-en-2-yl-5-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-4-methylpenta-1,3-dien-1-amine
CID 143280483
(1Z,3E,5E)-5-chloro-4-[3-ethyl-4-(1-ethylpiperidin-4-yl)piperazin-1-yl]hepta-1,3,5-triene-1,2-diamine;(3E)-4-fluoro-3,6-dimethylhepta-1,3,5-triene
CID 143280098
ethane;1-methyl-4-[1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]piperidin-4-yl]piperazine
CID 144607330
N-[(2E,4Z)-2,3-dimethylhepta-2,4-dienyl]-N-[(1,3-dimethyl-2H-pyridin-2-yl)methyl]piperidin-4-amine
CID 156421204
2-ethyl-4-[(Z)-2-methylbut-2-enyl]-1-[1-[(3Z)-5-methyl-2-propan-2-ylidenehexa-3,5-dienyl]piperidin-4-yl]piperazine
CID 143280029
(1Z,3Z)-5-[4-[1-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2,4-dimethylpenta-1,3-dien-1-amine
CID 143280032

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(Z)-3-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-2-methylprop-1-enyl]prop-1-ene-1,3-diamine?
The IUPAC name of (E)-2-[(Z)-3-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-2-methylprop-1-enyl]prop-1-ene-1,3-diamine (CID 143279597) is (E)-2-[(Z)-3-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-2-methylprop-1-enyl]prop-1-ene-1,3-diamine.
What is the SMILES notation for (E)-2-[(Z)-3-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-2-methylprop-1-enyl]prop-1-ene-1,3-diamine?
The canonical SMILES for (E)-2-[(Z)-3-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-2-methylprop-1-enyl]prop-1-ene-1,3-diamine is C=C/C(C)=C\C(F)=C(/CC)CN1CCC(N2CCN(C/C(C)=C\C(=C/N)CN)CC2CC)CC1.
What is the InChIKey of (E)-2-[(Z)-3-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-2-methylprop-1-enyl]prop-1-ene-1,3-diamine?
The InChIKey is JGZLHEUORFZKQD-GUTNFWPISA-N. The full InChI is InChI=1S/C28H48FN5/c1-6-22(4)16-28(29)25(7-2)20-32-11-9-27(10-12-32)34-14-13-33(21-26(34)8-3)19-23(5)15-24(17-30)18-31/h6,15-17,26-27H,1,7-14,18-21,30-31H2,2-5H3/b22-16-,23-15-,24-17+,28-25-.
What are the key properties of (E)-2-[(Z)-3-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-2-methylprop-1-enyl]prop-1-ene-1,3-diamine?
(E)-2-[(Z)-3-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-2-methylprop-1-enyl]prop-1-ene-1,3-diamine has a molecular weight of 473.73 g/mol, XLogP of 4.36, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(Z)-3-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-2-methylprop-1-enyl]prop-1-ene-1,3-diamine is sourced from PubChem (CID 143279597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).