N-[(E)-1-[1-[5-chloro-2-ethyl-4-(1H-pyrazol-4-yl)phenyl]prop-2-enylideneamino]prop-1-en-2-yl]-N,2,2,6,6-pentamethylpiperidin-4-amine

C27H38ClN5 — CID 153348442

About N-[(E)-1-[1-[5-chloro-2-ethyl-4-(1H-pyrazol-4-yl)phenyl]prop-2-enylideneamino]prop-1-en-2-yl]-N,2,2,6,6-pentamethylpiperidin-4-amine

N-[(E)-1-[1-[5-chloro-2-ethyl-4-(1H-pyrazol-4-yl)phenyl]prop-2-enylideneamino]prop-1-en-2-yl]-N,2,2,6,6-pentamethylpiperidin-4-amine (PubChem CID 153348442) has the molecular formula C27H38ClN5 and a molecular weight of 468.09 g/mol. Its IUPAC name is N-[(E)-1-[1-[5-chloro-2-ethyl-4-(1H-pyrazol-4-yl)phenyl]prop-2-enylideneamino]prop-1-en-2-yl]-N,2,2,6,6-pentamethylpiperidin-4-amine.

Molecular Properties

• Compound Name: N-[(E)-1-[1-[5-chloro-2-ethyl-4-(1H-pyrazol-4-yl)phenyl]prop-2-enylideneamino]prop-1-en-2-yl]-N,2,2,6,6-pentamethylpiperidin-4-amine
• PubChem CID: 153348442
• Molecular Formula: C27H38ClN5
• Molecular Weight: 468.09 g/mol
• Exact Mass: 467.28
• IUPAC Name: N-[(E)-1-[1-[5-chloro-2-ethyl-4-(1H-pyrazol-4-yl)phenyl]prop-2-enylideneamino]prop-1-en-2-yl]-N,2,2,6,6-pentamethylpiperidin-4-amine
• SMILES: C=C/C(=N\C=C(/C)N(C)C1CC(C)(C)NC(C)(C)C1)c1cc(Cl)c(-c2cn[nH]c2)cc1CC
• InChI: InChI=1S/C27H38ClN5/c1-9-19-11-22(20-16-30-31-17-20)24(28)12-23(19)25(10-2)29-15-18(3)33(8)21-13-26(4,5)32-27(6,7)14-21/h10-12,15-17,21,32H,2,9,13-14H2,1,3-8H3,(H,30,31)/b18-15+,29-25+
• InChIKey: MASKLAGPYVMZHE-ZSHYVKDASA-N
• XLogP: 6.37
• TPSA: 56.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.09
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[1-[5-chloro-2-ethyl-4-(1H-pyrazol-4-yl)phenyl]prop-2-enylideneamino]prop-1-en-2-yl]-N,2,2,6,6-pentamethylpiperidin-4-amine?

The IUPAC name of N-[(E)-1-[1-[5-chloro-2-ethyl-4-(1H-pyrazol-4-yl)phenyl]prop-2-enylideneamino]prop-1-en-2-yl]-N,2,2,6,6-pentamethylpiperidin-4-amine (CID 153348442) is N-[(E)-1-[1-[5-chloro-2-ethyl-4-(1H-pyrazol-4-yl)phenyl]prop-2-enylideneamino]prop-1-en-2-yl]-N,2,2,6,6-pentamethylpiperidin-4-amine.

What is the SMILES notation for N-[(E)-1-[1-[5-chloro-2-ethyl-4-(1H-pyrazol-4-yl)phenyl]prop-2-enylideneamino]prop-1-en-2-yl]-N,2,2,6,6-pentamethylpiperidin-4-amine?

The canonical SMILES for N-[(E)-1-[1-[5-chloro-2-ethyl-4-(1H-pyrazol-4-yl)phenyl]prop-2-enylideneamino]prop-1-en-2-yl]-N,2,2,6,6-pentamethylpiperidin-4-amine is C=C/C(=N\C=C(/C)N(C)C1CC(C)(C)NC(C)(C)C1)c1cc(Cl)c(-c2cn[nH]c2)cc1CC.

What is the InChIKey of N-[(E)-1-[1-[5-chloro-2-ethyl-4-(1H-pyrazol-4-yl)phenyl]prop-2-enylideneamino]prop-1-en-2-yl]-N,2,2,6,6-pentamethylpiperidin-4-amine?

The InChIKey is MASKLAGPYVMZHE-ZSHYVKDASA-N. The full InChI is InChI=1S/C27H38ClN5/c1-9-19-11-22(20-16-30-31-17-20)24(28)12-23(19)25(10-2)29-15-18(3)33(8)21-13-26(4,5)32-27(6,7)14-21/h10-12,15-17,21,32H,2,9,13-14H2,1,3-8H3,(H,30,31)/b18-15+,29-25+.

What are the key properties of N-[(E)-1-[1-[5-chloro-2-ethyl-4-(1H-pyrazol-4-yl)phenyl]prop-2-enylideneamino]prop-1-en-2-yl]-N,2,2,6,6-pentamethylpiperidin-4-amine?

N-[(E)-1-[1-[5-chloro-2-ethyl-4-(1H-pyrazol-4-yl)phenyl]prop-2-enylideneamino]prop-1-en-2-yl]-N,2,2,6,6-pentamethylpiperidin-4-amine has a molecular weight of 468.09 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-[1-[5-chloro-2-ethyl-4-(1H-pyrazol-4-yl)phenyl]prop-2-enylideneamino]prop-1-en-2-yl]-N,2,2,6,6-pentamethylpiperidin-4-amine is sourced from PubChem (CID 153348442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).