N-phenylmethoxy-N-(pyren-1-ylmethyl)acetamide

C26H21NO2 — CID 10595884

IUPACN-phenylmethoxy-N-(pyren-1-ylmethyl)acetamide
SMILESCC(=O)N(Cc1ccc2ccc3cccc4ccc1c2c34)OCc1ccccc1
InChIInChI=1S/C26H21NO2/c1-18(28)27(29-17-19-6-3-2-4-7-19)16-23-13-12-22-11-10-20-8-5-9-21-14-15-24(23)26(22)25(20)21/h2-15H,16-17H2,1H3
InChIKeyCAKTYMIJPKFMFO-UHFFFAOYSA-N
MW379.46 g/mol
LogP6.06
Rot. Bonds5

About N-phenylmethoxy-N-(pyren-1-ylmethyl)acetamide

N-phenylmethoxy-N-(pyren-1-ylmethyl)acetamide (PubChem CID 10595884) has the molecular formula C26H21NO2 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-phenylmethoxy-N-(pyren-1-ylmethyl)acetamide.

Molecular Properties

Compound NameN-phenylmethoxy-N-(pyren-1-ylmethyl)acetamide
PubChem CID10595884
Molecular FormulaC26H21NO2
Molecular Weight379.46 g/mol
Exact Mass379.16
IUPAC NameN-phenylmethoxy-N-(pyren-1-ylmethyl)acetamide
SMILESCC(=O)N(Cc1ccc2ccc3cccc4ccc1c2c34)OCc1ccccc1
InChIInChI=1S/C26H21NO2/c1-18(28)27(29-17-19-6-3-2-4-7-19)16-23-13-12-22-11-10-20-8-5-9-21-14-15-24(23)26(22)25(20)21/h2-15H,16-17H2,1H3
InChIKeyCAKTYMIJPKFMFO-UHFFFAOYSA-N
XLogP6.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-phenylmethoxy-N-(pyren-1-ylmethyl)acetamide?
The IUPAC name of N-phenylmethoxy-N-(pyren-1-ylmethyl)acetamide (CID 10595884) is N-phenylmethoxy-N-(pyren-1-ylmethyl)acetamide.
What is the SMILES notation for N-phenylmethoxy-N-(pyren-1-ylmethyl)acetamide?
The canonical SMILES for N-phenylmethoxy-N-(pyren-1-ylmethyl)acetamide is CC(=O)N(Cc1ccc2ccc3cccc4ccc1c2c34)OCc1ccccc1.
What is the InChIKey of N-phenylmethoxy-N-(pyren-1-ylmethyl)acetamide?
The InChIKey is CAKTYMIJPKFMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO2/c1-18(28)27(29-17-19-6-3-2-4-7-19)16-23-13-12-22-11-10-20-8-5-9-21-14-15-24(23)26(22)25(20)21/h2-15H,16-17H2,1H3.
What are the key properties of N-phenylmethoxy-N-(pyren-1-ylmethyl)acetamide?
N-phenylmethoxy-N-(pyren-1-ylmethyl)acetamide has a molecular weight of 379.46 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenylmethoxy-N-(pyren-1-ylmethyl)acetamide is sourced from PubChem (CID 10595884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).