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;ethane

C28H48ClN5 — CID 143280159

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;ethane

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;ethane (PubChem CID 143280159) has the molecular formula C28H48ClN5 and a molecular weight of 490.18 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;ethane.

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;ethane
• PubChem CID: 143280159
• Molecular Formula: C28H48ClN5
• Molecular Weight: 490.18 g/mol
• Exact Mass: 489.36
• 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;ethane
• SMILES: C=C/C(Cl)=C\C=C(/C)CN1CCC(N2CCN(C3C(C)=CC(N)=CN3C)CC2CC)CC1.CC
• InChI: InChI=1S/C26H42ClN5.C2H6/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;1-2/h6,8-9,16,18,24-26H,1,7,10-15,17,19,28H2,2-5H3;1-2H3/b20-8+,22-9+
• InChIKey: AMCFOONCQZXCOV-QEVGQTMUSA-N
• XLogP: 5.15
• TPSA: 38.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.18
LogP ≤ 5	5.15
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;ethane?

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;ethane (CID 143280159) 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;ethane.

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;ethane?

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;ethane is C=C/C(Cl)=C\C=C(/C)CN1CCC(N2CCN(C3C(C)=CC(N)=CN3C)CC2CC)CC1.CC.

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;ethane?

The InChIKey is AMCFOONCQZXCOV-QEVGQTMUSA-N. The full InChI is InChI=1S/C26H42ClN5.C2H6/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;1-2/h6,8-9,16,18,24-26H,1,7,10-15,17,19,28H2,2-5H3;1-2H3/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;ethane?

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;ethane has a molecular weight of 490.18 g/mol, XLogP of 5.15, 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;ethane is sourced from PubChem (CID 143280159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).