2-[4-[1-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-1,3-dimethyl-2H-pyridin-5-amine

C26H42ClN5 — CID 143280160

About 2-[4-[1-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-1,3-dimethyl-2H-pyridin-5-amine

2-[4-[1-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-1,3-dimethyl-2H-pyridin-5-amine (PubChem CID 143280160) has the molecular formula C26H42ClN5 and a molecular weight of 460.11 g/mol. Its IUPAC name is 2-[4-[1-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-1,3-dimethyl-2H-pyridin-5-amine.

Molecular Properties

• Compound Name: 2-[4-[1-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-1,3-dimethyl-2H-pyridin-5-amine
• PubChem CID: 143280160
• Molecular Formula: C26H42ClN5
• Molecular Weight: 460.11 g/mol
• Exact Mass: 459.31
• IUPAC Name: 2-[4-[1-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-1,3-dimethyl-2H-pyridin-5-amine
• SMILES: C=C/C(Cl)=C\C=C(/C)CN1CCC(N2CCN(C3C(C)=CC(N)=CN3C)CC2CC)CC1
• InChI: InChI=1S/C26H42ClN5/c1-6-22(27)9-8-20(3)17-30-12-10-25(11-13-30)32-15-14-31(19-24(32)7-2)26-21(4)16-23(28)18-29(26)5/h6,8-9,16,18,24-26H,1,7,10-15,17,19,28H2,2-5H3/b20-8+,22-9+
• InChIKey: YJOXUUWYRZOTBV-JIHGEVBISA-N
• XLogP: 4.12
• TPSA: 38.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.11
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-1,3-dimethyl-2H-pyridin-5-amine?

The IUPAC name of 2-[4-[1-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-1,3-dimethyl-2H-pyridin-5-amine (CID 143280160) is 2-[4-[1-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-1,3-dimethyl-2H-pyridin-5-amine.

What is the SMILES notation for 2-[4-[1-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-1,3-dimethyl-2H-pyridin-5-amine?

The canonical SMILES for 2-[4-[1-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-1,3-dimethyl-2H-pyridin-5-amine is C=C/C(Cl)=C\C=C(/C)CN1CCC(N2CCN(C3C(C)=CC(N)=CN3C)CC2CC)CC1.

What is the InChIKey of 2-[4-[1-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-1,3-dimethyl-2H-pyridin-5-amine?

The InChIKey is YJOXUUWYRZOTBV-JIHGEVBISA-N. The full InChI is InChI=1S/C26H42ClN5/c1-6-22(27)9-8-20(3)17-30-12-10-25(11-13-30)32-15-14-31(19-24(32)7-2)26-21(4)16-23(28)18-29(26)5/h6,8-9,16,18,24-26H,1,7,10-15,17,19,28H2,2-5H3/b20-8+,22-9+.

What are the key properties of 2-[4-[1-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-1,3-dimethyl-2H-pyridin-5-amine?

2-[4-[1-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-1,3-dimethyl-2H-pyridin-5-amine has a molecular weight of 460.11 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-1,3-dimethyl-2H-pyridin-5-amine is sourced from PubChem (CID 143280160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).