3-(hexan-2-ylideneamino)-4-methyl-7-[3-[4-[2-(2,4,4-trimethylpentan-2-yloxy)ethyl]piperazin-1-yl]propyl]quinolin-2-amine

C33H55N5O — CID 177002709

About 3-(hexan-2-ylideneamino)-4-methyl-7-[3-[4-[2-(2,4,4-trimethylpentan-2-yloxy)ethyl]piperazin-1-yl]propyl]quinolin-2-amine

3-(hexan-2-ylideneamino)-4-methyl-7-[3-[4-[2-(2,4,4-trimethylpentan-2-yloxy)ethyl]piperazin-1-yl]propyl]quinolin-2-amine (PubChem CID 177002709) has the molecular formula C33H55N5O and a molecular weight of 537.84 g/mol. Its IUPAC name is 3-(hexan-2-ylideneamino)-4-methyl-7-[3-[4-[2-(2,4,4-trimethylpentan-2-yloxy)ethyl]piperazin-1-yl]propyl]quinolin-2-amine.

Molecular Properties

• Compound Name: 3-(hexan-2-ylideneamino)-4-methyl-7-[3-[4-[2-(2,4,4-trimethylpentan-2-yloxy)ethyl]piperazin-1-yl]propyl]quinolin-2-amine
• PubChem CID: 177002709
• Molecular Formula: C33H55N5O
• Molecular Weight: 537.84 g/mol
• Exact Mass: 537.44
• IUPAC Name: 3-(hexan-2-ylideneamino)-4-methyl-7-[3-[4-[2-(2,4,4-trimethylpentan-2-yloxy)ethyl]piperazin-1-yl]propyl]quinolin-2-amine
• SMILES: CCCC/C(C)=N/c1c(N)nc2cc(CCCN3CCN(CCOC(C)(C)CC(C)(C)C)CC3)ccc2c1C
• InChI: InChI=1S/C33H55N5O/c1-9-10-12-25(2)35-30-26(3)28-15-14-27(23-29(28)36-31(30)34)13-11-16-37-17-19-38(20-18-37)21-22-39-33(7,8)24-32(4,5)6/h14-15,23H,9-13,16-22,24H2,1-8H3,(H2,34,36)/b35-25+
• InChIKey: NBABJDHLZZLTIR-KVQDIILNSA-N
• XLogP: 7.19
• TPSA: 66.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.84
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(hexan-2-ylideneamino)-4-methyl-7-[3-[4-[2-(2,4,4-trimethylpentan-2-yloxy)ethyl]piperazin-1-yl]propyl]quinolin-2-amine?

The IUPAC name of 3-(hexan-2-ylideneamino)-4-methyl-7-[3-[4-[2-(2,4,4-trimethylpentan-2-yloxy)ethyl]piperazin-1-yl]propyl]quinolin-2-amine (CID 177002709) is 3-(hexan-2-ylideneamino)-4-methyl-7-[3-[4-[2-(2,4,4-trimethylpentan-2-yloxy)ethyl]piperazin-1-yl]propyl]quinolin-2-amine.

What is the SMILES notation for 3-(hexan-2-ylideneamino)-4-methyl-7-[3-[4-[2-(2,4,4-trimethylpentan-2-yloxy)ethyl]piperazin-1-yl]propyl]quinolin-2-amine?

The canonical SMILES for 3-(hexan-2-ylideneamino)-4-methyl-7-[3-[4-[2-(2,4,4-trimethylpentan-2-yloxy)ethyl]piperazin-1-yl]propyl]quinolin-2-amine is CCCC/C(C)=N/c1c(N)nc2cc(CCCN3CCN(CCOC(C)(C)CC(C)(C)C)CC3)ccc2c1C.

What is the InChIKey of 3-(hexan-2-ylideneamino)-4-methyl-7-[3-[4-[2-(2,4,4-trimethylpentan-2-yloxy)ethyl]piperazin-1-yl]propyl]quinolin-2-amine?

The InChIKey is NBABJDHLZZLTIR-KVQDIILNSA-N. The full InChI is InChI=1S/C33H55N5O/c1-9-10-12-25(2)35-30-26(3)28-15-14-27(23-29(28)36-31(30)34)13-11-16-37-17-19-38(20-18-37)21-22-39-33(7,8)24-32(4,5)6/h14-15,23H,9-13,16-22,24H2,1-8H3,(H2,34,36)/b35-25+.

What are the key properties of 3-(hexan-2-ylideneamino)-4-methyl-7-[3-[4-[2-(2,4,4-trimethylpentan-2-yloxy)ethyl]piperazin-1-yl]propyl]quinolin-2-amine?

3-(hexan-2-ylideneamino)-4-methyl-7-[3-[4-[2-(2,4,4-trimethylpentan-2-yloxy)ethyl]piperazin-1-yl]propyl]quinolin-2-amine has a molecular weight of 537.84 g/mol, XLogP of 7.19, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(hexan-2-ylideneamino)-4-methyl-7-[3-[4-[2-(2,4,4-trimethylpentan-2-yloxy)ethyl]piperazin-1-yl]propyl]quinolin-2-amine is sourced from PubChem (CID 177002709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).