N-(2-phenylmethoxyethyl)-1,2-dihydroacenaphthylene-5-carboxamide

C22H21NO2 — CID 4686915

IUPACN-(2-phenylmethoxyethyl)-1,2-dihydroacenaphthylene-5-carboxamide
SMILESO=C(NCCOCc1ccccc1)c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C22H21NO2/c24-22(23-13-14-25-15-16-5-2-1-3-6-16)20-12-11-18-10-9-17-7-4-8-19(20)21(17)18/h1-8,11-12H,9-10,13-15H2,(H,23,24)
InChIKeyHDBKPFZBQJPKFN-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.88
Rot. Bonds6

About N-(2-phenylmethoxyethyl)-1,2-dihydroacenaphthylene-5-carboxamide

N-(2-phenylmethoxyethyl)-1,2-dihydroacenaphthylene-5-carboxamide (PubChem CID 4686915) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-(2-phenylmethoxyethyl)-1,2-dihydroacenaphthylene-5-carboxamide.

Molecular Properties

Compound NameN-(2-phenylmethoxyethyl)-1,2-dihydroacenaphthylene-5-carboxamide
PubChem CID4686915
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC NameN-(2-phenylmethoxyethyl)-1,2-dihydroacenaphthylene-5-carboxamide
SMILESO=C(NCCOCc1ccccc1)c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C22H21NO2/c24-22(23-13-14-25-15-16-5-2-1-3-6-16)20-12-11-18-10-9-17-7-4-8-19(20)21(17)18/h1-8,11-12H,9-10,13-15H2,(H,23,24)
InChIKeyHDBKPFZBQJPKFN-UHFFFAOYSA-N
XLogP3.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylmethoxyethyl)-1,2-dihydroacenaphthylene-5-carboxamide?
The IUPAC name of N-(2-phenylmethoxyethyl)-1,2-dihydroacenaphthylene-5-carboxamide (CID 4686915) is N-(2-phenylmethoxyethyl)-1,2-dihydroacenaphthylene-5-carboxamide.
What is the SMILES notation for N-(2-phenylmethoxyethyl)-1,2-dihydroacenaphthylene-5-carboxamide?
The canonical SMILES for N-(2-phenylmethoxyethyl)-1,2-dihydroacenaphthylene-5-carboxamide is O=C(NCCOCc1ccccc1)c1ccc2c3c(cccc13)CC2.
What is the InChIKey of N-(2-phenylmethoxyethyl)-1,2-dihydroacenaphthylene-5-carboxamide?
The InChIKey is HDBKPFZBQJPKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c24-22(23-13-14-25-15-16-5-2-1-3-6-16)20-12-11-18-10-9-17-7-4-8-19(20)21(17)18/h1-8,11-12H,9-10,13-15H2,(H,23,24).
What are the key properties of N-(2-phenylmethoxyethyl)-1,2-dihydroacenaphthylene-5-carboxamide?
N-(2-phenylmethoxyethyl)-1,2-dihydroacenaphthylene-5-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylmethoxyethyl)-1,2-dihydroacenaphthylene-5-carboxamide is sourced from PubChem (CID 4686915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).