1-[4-[(2E,4E)-6-chloro-5-methoxyhepta-2,4,6-trien-3-yl]piperazin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone

C19H31ClN4O2 — CID 143413560

IUPAC1-[4-[(2E,4E)-6-chloro-5-methoxyhepta-2,4,6-trien-3-yl]piperazin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
SMILESC=C(Cl)/C(=C/C(=C\C)N1CCN(C(=O)CN2CCN(C)CC2)CC1)OC
InChIInChI=1S/C19H31ClN4O2/c1-5-17(14-18(26-4)16(2)20)23-10-12-24(13-11-23)19(25)15-22-8-6-21(3)7-9-22/h5,14H,2,6-13,15H2,1,3-4H3/b17-5+,18-14+
InChIKeyIGGVIXAJUNFKLU-FQYYDQKYSA-N
MW382.94 g/mol
LogP1.56
Rot. Bonds6

About 1-[4-[(2E,4E)-6-chloro-5-methoxyhepta-2,4,6-trien-3-yl]piperazin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone

1-[4-[(2E,4E)-6-chloro-5-methoxyhepta-2,4,6-trien-3-yl]piperazin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone (PubChem CID 143413560) has the molecular formula C19H31ClN4O2 and a molecular weight of 382.94 g/mol. Its IUPAC name is 1-[4-[(2E,4E)-6-chloro-5-methoxyhepta-2,4,6-trien-3-yl]piperazin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(2E,4E)-6-chloro-5-methoxyhepta-2,4,6-trien-3-yl]piperazin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
PubChem CID143413560
Molecular FormulaC19H31ClN4O2
Molecular Weight382.94 g/mol
Exact Mass382.21
IUPAC Name1-[4-[(2E,4E)-6-chloro-5-methoxyhepta-2,4,6-trien-3-yl]piperazin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
SMILESC=C(Cl)/C(=C/C(=C\C)N1CCN(C(=O)CN2CCN(C)CC2)CC1)OC
InChIInChI=1S/C19H31ClN4O2/c1-5-17(14-18(26-4)16(2)20)23-10-12-24(13-11-23)19(25)15-22-8-6-21(3)7-9-22/h5,14H,2,6-13,15H2,1,3-4H3/b17-5+,18-14+
InChIKeyIGGVIXAJUNFKLU-FQYYDQKYSA-N
XLogP1.56
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.94
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2E,4E)-6-chloro-5-methoxyhepta-2,4,6-trien-3-yl]piperazin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[4-[(2E,4E)-6-chloro-5-methoxyhepta-2,4,6-trien-3-yl]piperazin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone (CID 143413560) is 1-[4-[(2E,4E)-6-chloro-5-methoxyhepta-2,4,6-trien-3-yl]piperazin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[4-[(2E,4E)-6-chloro-5-methoxyhepta-2,4,6-trien-3-yl]piperazin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[4-[(2E,4E)-6-chloro-5-methoxyhepta-2,4,6-trien-3-yl]piperazin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone is C=C(Cl)/C(=C/C(=C\C)N1CCN(C(=O)CN2CCN(C)CC2)CC1)OC.
What is the InChIKey of 1-[4-[(2E,4E)-6-chloro-5-methoxyhepta-2,4,6-trien-3-yl]piperazin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is IGGVIXAJUNFKLU-FQYYDQKYSA-N. The full InChI is InChI=1S/C19H31ClN4O2/c1-5-17(14-18(26-4)16(2)20)23-10-12-24(13-11-23)19(25)15-22-8-6-21(3)7-9-22/h5,14H,2,6-13,15H2,1,3-4H3/b17-5+,18-14+.
What are the key properties of 1-[4-[(2E,4E)-6-chloro-5-methoxyhepta-2,4,6-trien-3-yl]piperazin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone?
1-[4-[(2E,4E)-6-chloro-5-methoxyhepta-2,4,6-trien-3-yl]piperazin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 382.94 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2E,4E)-6-chloro-5-methoxyhepta-2,4,6-trien-3-yl]piperazin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 143413560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).