(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

C29H49ClFN5 — CID 143280098

IUPAC(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
SMILESC/C=C(Cl)\C(=C/C(N)=C/N)N1CCN(C2CCN(CC)CC2)C(CC)C1.C=C/C(C)=C(/F)C=C(C)C
InChIInChI=1S/C20H36ClN5.C9H13F/c1-4-17-15-25(20(19(21)5-2)13-16(23)14-22)11-12-26(17)18-7-9-24(6-3)10-8-18;1-5-8(4)9(10)6-7(2)3/h5,13-14,17-18H,4,6-12,15,22-23H2,1-3H3;5-6H,1H2,2-4H3/b16-14-,19-5+,20-13+;9-8+
InChIKeyZRWJEROVTILRNJ-DJQFBQHNSA-N
MW522.20 g/mol
LogP6.03
Rot. Bonds8

About (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

(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 (PubChem CID 143280098) has the molecular formula C29H49ClFN5 and a molecular weight of 522.20 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143280098
Molecular FormulaC29H49ClFN5
Molecular Weight522.20 g/mol
Exact Mass521.37
IUPAC Name(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
SMILESC/C=C(Cl)\C(=C/C(N)=C/N)N1CCN(C2CCN(CC)CC2)C(CC)C1.C=C/C(C)=C(/F)C=C(C)C
InChIInChI=1S/C20H36ClN5.C9H13F/c1-4-17-15-25(20(19(21)5-2)13-16(23)14-22)11-12-26(17)18-7-9-24(6-3)10-8-18;1-5-8(4)9(10)6-7(2)3/h5,13-14,17-18H,4,6-12,15,22-23H2,1-3H3;5-6H,1H2,2-4H3/b16-14-,19-5+,20-13+;9-8+
InChIKeyZRWJEROVTILRNJ-DJQFBQHNSA-N
XLogP6.03
TPSA61.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.20
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
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
(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,3E,5E)-5-chloro-4-[3-ethyl-4-(1-ethylpiperidin-4-yl)piperazin-1-yl]hepta-1,3,5-triene-1,2-diamine
CID 143280099

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C(Cl)\C(=C/C(N)=C/N)N1CCN(C2CCN(CC)CC2)C(CC)C1.C=C/C(C)=C(/F)C=C(C)C.
What is the InChIKey of (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?
The InChIKey is ZRWJEROVTILRNJ-DJQFBQHNSA-N. The full InChI is InChI=1S/C20H36ClN5.C9H13F/c1-4-17-15-25(20(19(21)5-2)13-16(23)14-22)11-12-26(17)18-7-9-24(6-3)10-8-18;1-5-8(4)9(10)6-7(2)3/h5,13-14,17-18H,4,6-12,15,22-23H2,1-3H3;5-6H,1H2,2-4H3/b16-14-,19-5+,20-13+;9-8+.
What are the key properties of (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?
(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 has a molecular weight of 522.20 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143280098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).