N-methyl-N-[2-(methylaminooxy)-2-phenylethyl]-4-pyren-1-ylbutanamide

C30H30N2O2 — CID 89279126

IUPACN-methyl-N-[2-(methylaminooxy)-2-phenylethyl]-4-pyren-1-ylbutanamide
SMILESCNOC(CN(C)C(=O)CCCc1ccc2ccc3cccc4ccc1c2c34)c1ccccc1
InChIInChI=1S/C30H30N2O2/c1-31-34-27(22-8-4-3-5-9-22)20-32(2)28(33)13-7-10-21-14-15-25-17-16-23-11-6-12-24-18-19-26(21)30(25)29(23)24/h3-6,8-9,11-12,14-19,27,31H,7,10,13,20H2,1-2H3
InChIKeyUFTYRNJPPNHDLO-UHFFFAOYSA-N
MW450.58 g/mol
LogP6.26
Rot. Bonds9

About N-methyl-N-[2-(methylaminooxy)-2-phenylethyl]-4-pyren-1-ylbutanamide

N-methyl-N-[2-(methylaminooxy)-2-phenylethyl]-4-pyren-1-ylbutanamide (PubChem CID 89279126) has the molecular formula C30H30N2O2 and a molecular weight of 450.58 g/mol. Its IUPAC name is N-methyl-N-[2-(methylaminooxy)-2-phenylethyl]-4-pyren-1-ylbutanamide.

Molecular Properties

Compound NameN-methyl-N-[2-(methylaminooxy)-2-phenylethyl]-4-pyren-1-ylbutanamide
PubChem CID89279126
Molecular FormulaC30H30N2O2
Molecular Weight450.58 g/mol
Exact Mass450.23
IUPAC NameN-methyl-N-[2-(methylaminooxy)-2-phenylethyl]-4-pyren-1-ylbutanamide
SMILESCNOC(CN(C)C(=O)CCCc1ccc2ccc3cccc4ccc1c2c34)c1ccccc1
InChIInChI=1S/C30H30N2O2/c1-31-34-27(22-8-4-3-5-9-22)20-32(2)28(33)13-7-10-21-14-15-25-17-16-23-11-6-12-24-18-19-26(21)30(25)29(23)24/h3-6,8-9,11-12,14-19,27,31H,7,10,13,20H2,1-2H3
InChIKeyUFTYRNJPPNHDLO-UHFFFAOYSA-N
XLogP6.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(methylaminooxy)-2-phenylethyl]-4-pyren-1-ylbutanamide?
The IUPAC name of N-methyl-N-[2-(methylaminooxy)-2-phenylethyl]-4-pyren-1-ylbutanamide (CID 89279126) is N-methyl-N-[2-(methylaminooxy)-2-phenylethyl]-4-pyren-1-ylbutanamide.
What is the SMILES notation for N-methyl-N-[2-(methylaminooxy)-2-phenylethyl]-4-pyren-1-ylbutanamide?
The canonical SMILES for N-methyl-N-[2-(methylaminooxy)-2-phenylethyl]-4-pyren-1-ylbutanamide is CNOC(CN(C)C(=O)CCCc1ccc2ccc3cccc4ccc1c2c34)c1ccccc1.
What is the InChIKey of N-methyl-N-[2-(methylaminooxy)-2-phenylethyl]-4-pyren-1-ylbutanamide?
The InChIKey is UFTYRNJPPNHDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O2/c1-31-34-27(22-8-4-3-5-9-22)20-32(2)28(33)13-7-10-21-14-15-25-17-16-23-11-6-12-24-18-19-26(21)30(25)29(23)24/h3-6,8-9,11-12,14-19,27,31H,7,10,13,20H2,1-2H3.
What are the key properties of N-methyl-N-[2-(methylaminooxy)-2-phenylethyl]-4-pyren-1-ylbutanamide?
N-methyl-N-[2-(methylaminooxy)-2-phenylethyl]-4-pyren-1-ylbutanamide has a molecular weight of 450.58 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(methylaminooxy)-2-phenylethyl]-4-pyren-1-ylbutanamide is sourced from PubChem (CID 89279126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).