(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

C29H46Cl2FN5 — CID 143280113

IUPAC(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
SMILESC=CN(C)C(/C=C(/Cl)CN1CCN(C2CCN(CC(/C(C)=C\C(Cl)=C/C)=C(/C)F)CC2)C(CC)C1)=C/N
InChIInChI=1S/C29H46Cl2FN5/c1-7-24(30)16-22(4)29(23(5)32)21-35-12-10-27(11-13-35)37-15-14-36(20-26(37)8-2)19-25(31)17-28(18-33)34(6)9-3/h7,9,16-18,26-27H,3,8,10-15,19-21,33H2,1-2,4-6H3/b22-16-,24-7+,25-17+,28-18+,29-23+
InChIKeyWKGKCHGFDXBDQH-XWQXLKQASA-N
MW554.63 g/mol
LogP6.18
Rot. Bonds11

About (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

(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 (PubChem CID 143280113) has the molecular formula C29H46Cl2FN5 and a molecular weight of 554.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143280113
Molecular FormulaC29H46Cl2FN5
Molecular Weight554.63 g/mol
Exact Mass553.31
IUPAC Name(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
SMILESC=CN(C)C(/C=C(/Cl)CN1CCN(C2CCN(CC(/C(C)=C\C(Cl)=C/C)=C(/C)F)CC2)C(CC)C1)=C/N
InChIInChI=1S/C29H46Cl2FN5/c1-7-24(30)16-22(4)29(23(5)32)21-35-12-10-27(11-13-35)37-15-14-36(20-26(37)8-2)19-25(31)17-28(18-33)34(6)9-3/h7,9,16-18,26-27H,3,8,10-15,19-21,33H2,1-2,4-6H3/b22-16-,24-7+,25-17+,28-18+,29-23+
InChIKeyWKGKCHGFDXBDQH-XWQXLKQASA-N
XLogP6.18
TPSA38.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 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
(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
(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
acetylene;(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 143279690
(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
(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;ethane;N-methylformamide
CID 143280112
1-[1-[(3E,5E)-6-chloro-3-methylocta-3,5,7-trien-2-yl]piperidin-4-yl]-4-[(3Z,5E)-5-ethylidene-3,6-dimethylocta-1,3,6,7-tetraen-2-yl]piperazine
CID 143279707
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CN(C)C(/C=C(/Cl)CN1CCN(C2CCN(CC(/C(C)=C\C(Cl)=C/C)=C(/C)F)CC2)C(CC)C1)=C/N.
What is the InChIKey of (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?
The InChIKey is WKGKCHGFDXBDQH-XWQXLKQASA-N. The full InChI is InChI=1S/C29H46Cl2FN5/c1-7-24(30)16-22(4)29(23(5)32)21-35-12-10-27(11-13-35)37-15-14-36(20-26(37)8-2)19-25(31)17-28(18-33)34(6)9-3/h7,9,16-18,26-27H,3,8,10-15,19-21,33H2,1-2,4-6H3/b22-16-,24-7+,25-17+,28-18+,29-23+.
What are the key properties of (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?
(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 has a molecular weight of 554.63 g/mol, XLogP of 6.18, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143280113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).