[1-[(4Z)-4-(2-aminoethoxyimino)-4-phenylbutyl]piperidin-4-yl]-(3-methylphenyl)methanone

C25H33N3O2 — CID 19078346

IUPAC[1-[(4Z)-4-(2-aminoethoxyimino)-4-phenylbutyl]piperidin-4-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)C2CCN(CCC/C(=N/OCCN)c3ccccc3)CC2)c1
InChIInChI=1S/C25H33N3O2/c1-20-7-5-10-23(19-20)25(29)22-12-16-28(17-13-22)15-6-11-24(27-30-18-14-26)21-8-3-2-4-9-21/h2-5,7-10,19,22H,6,11-18,26H2,1H3/b27-24-
InChIKeyJQVCPULEQZWNPK-PNHLSOANSA-N
MW407.56 g/mol
LogP4.05
Rot. Bonds10

About [1-[(4Z)-4-(2-aminoethoxyimino)-4-phenylbutyl]piperidin-4-yl]-(3-methylphenyl)methanone

[1-[(4Z)-4-(2-aminoethoxyimino)-4-phenylbutyl]piperidin-4-yl]-(3-methylphenyl)methanone (PubChem CID 19078346) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is [1-[(4Z)-4-(2-aminoethoxyimino)-4-phenylbutyl]piperidin-4-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[1-[(4Z)-4-(2-aminoethoxyimino)-4-phenylbutyl]piperidin-4-yl]-(3-methylphenyl)methanone
PubChem CID19078346
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name[1-[(4Z)-4-(2-aminoethoxyimino)-4-phenylbutyl]piperidin-4-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)C2CCN(CCC/C(=N/OCCN)c3ccccc3)CC2)c1
InChIInChI=1S/C25H33N3O2/c1-20-7-5-10-23(19-20)25(29)22-12-16-28(17-13-22)15-6-11-24(27-30-18-14-26)21-8-3-2-4-9-21/h2-5,7-10,19,22H,6,11-18,26H2,1H3/b27-24-
InChIKeyJQVCPULEQZWNPK-PNHLSOANSA-N
XLogP4.05
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(4Z)-4-(2-aminoethoxyimino)-4-phenylbutyl]piperidin-4-yl]-(3-methylphenyl)methanone?
The IUPAC name of [1-[(4Z)-4-(2-aminoethoxyimino)-4-phenylbutyl]piperidin-4-yl]-(3-methylphenyl)methanone (CID 19078346) is [1-[(4Z)-4-(2-aminoethoxyimino)-4-phenylbutyl]piperidin-4-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [1-[(4Z)-4-(2-aminoethoxyimino)-4-phenylbutyl]piperidin-4-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [1-[(4Z)-4-(2-aminoethoxyimino)-4-phenylbutyl]piperidin-4-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)C2CCN(CCC/C(=N/OCCN)c3ccccc3)CC2)c1.
What is the InChIKey of [1-[(4Z)-4-(2-aminoethoxyimino)-4-phenylbutyl]piperidin-4-yl]-(3-methylphenyl)methanone?
The InChIKey is JQVCPULEQZWNPK-PNHLSOANSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-20-7-5-10-23(19-20)25(29)22-12-16-28(17-13-22)15-6-11-24(27-30-18-14-26)21-8-3-2-4-9-21/h2-5,7-10,19,22H,6,11-18,26H2,1H3/b27-24-.
What are the key properties of [1-[(4Z)-4-(2-aminoethoxyimino)-4-phenylbutyl]piperidin-4-yl]-(3-methylphenyl)methanone?
[1-[(4Z)-4-(2-aminoethoxyimino)-4-phenylbutyl]piperidin-4-yl]-(3-methylphenyl)methanone has a molecular weight of 407.56 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4Z)-4-(2-aminoethoxyimino)-4-phenylbutyl]piperidin-4-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 19078346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).