1-[(2E)-5-ethenyl-3-methylhepta-2,4,6-trien-2-yl]-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazine

C27H39N3 — CID 143279696

IUPAC1-[(2E)-5-ethenyl-3-methylhepta-2,4,6-trien-2-yl]-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazine
SMILESC=CC(C=C)=C/C(C)=C(\C)N1CCN(C2CCN(Cc3ccc(C)cc3)CC2)CC1
InChIInChI=1S/C27H39N3/c1-6-25(7-2)20-23(4)24(5)29-16-18-30(19-17-29)27-12-14-28(15-13-27)21-26-10-8-22(3)9-11-26/h6-11,20,27H,1-2,12-19,21H2,3-5H3/b24-23+
InChIKeyDOJGXLPMZZHXBM-WCWDXBQESA-N
MW405.63 g/mol
LogP5.17
Rot. Bonds7

About 1-[(2E)-5-ethenyl-3-methylhepta-2,4,6-trien-2-yl]-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazine

1-[(2E)-5-ethenyl-3-methylhepta-2,4,6-trien-2-yl]-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazine (PubChem CID 143279696) has the molecular formula C27H39N3 and a molecular weight of 405.63 g/mol. Its IUPAC name is 1-[(2E)-5-ethenyl-3-methylhepta-2,4,6-trien-2-yl]-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazine.

Molecular Properties

Compound Name1-[(2E)-5-ethenyl-3-methylhepta-2,4,6-trien-2-yl]-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazine
PubChem CID143279696
Molecular FormulaC27H39N3
Molecular Weight405.63 g/mol
Exact Mass405.31
IUPAC Name1-[(2E)-5-ethenyl-3-methylhepta-2,4,6-trien-2-yl]-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazine
SMILESC=CC(C=C)=C/C(C)=C(\C)N1CCN(C2CCN(Cc3ccc(C)cc3)CC2)CC1
InChIInChI=1S/C27H39N3/c1-6-25(7-2)20-23(4)24(5)29-16-18-30(19-17-29)27-12-14-28(15-13-27)21-26-10-8-22(3)9-11-26/h6-11,20,27H,1-2,12-19,21H2,3-5H3/b24-23+
InChIKeyDOJGXLPMZZHXBM-WCWDXBQESA-N
XLogP5.17
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.63
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]thiomorpholine
CID 171326906
2,6-dimethyl-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]morpholine
CID 3589308
1-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]-4-methylpiperazine
CID 937246
1-(1-benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine
CID 655238
1-[(4-methylphenyl)methyl]piperidin-4-amine;hydrochloride
CID 17221614
4-ethyl-1-[(4-methylphenyl)methyl]piperidine
CID 144879966
N-methyl-1-[(4-methylphenyl)methyl]piperidin-4-amine
CID 43315345
1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19297267
(3R)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 8971441
(4-bromo-3-methylphenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone
CID 143256976
1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid
CID 17366774
[1-[(4-methylphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 883903

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-5-ethenyl-3-methylhepta-2,4,6-trien-2-yl]-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazine?
The IUPAC name of 1-[(2E)-5-ethenyl-3-methylhepta-2,4,6-trien-2-yl]-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazine (CID 143279696) is 1-[(2E)-5-ethenyl-3-methylhepta-2,4,6-trien-2-yl]-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazine.
What is the SMILES notation for 1-[(2E)-5-ethenyl-3-methylhepta-2,4,6-trien-2-yl]-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazine?
The canonical SMILES for 1-[(2E)-5-ethenyl-3-methylhepta-2,4,6-trien-2-yl]-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazine is C=CC(C=C)=C/C(C)=C(\C)N1CCN(C2CCN(Cc3ccc(C)cc3)CC2)CC1.
What is the InChIKey of 1-[(2E)-5-ethenyl-3-methylhepta-2,4,6-trien-2-yl]-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazine?
The InChIKey is DOJGXLPMZZHXBM-WCWDXBQESA-N. The full InChI is InChI=1S/C27H39N3/c1-6-25(7-2)20-23(4)24(5)29-16-18-30(19-17-29)27-12-14-28(15-13-27)21-26-10-8-22(3)9-11-26/h6-11,20,27H,1-2,12-19,21H2,3-5H3/b24-23+.
What are the key properties of 1-[(2E)-5-ethenyl-3-methylhepta-2,4,6-trien-2-yl]-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazine?
1-[(2E)-5-ethenyl-3-methylhepta-2,4,6-trien-2-yl]-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazine has a molecular weight of 405.63 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-5-ethenyl-3-methylhepta-2,4,6-trien-2-yl]-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazine is sourced from PubChem (CID 143279696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).