[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] naphthalene-1-carboxylate

C23H23NO3 — CID 4615124

IUPAC[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] naphthalene-1-carboxylate
SMILESCC(CCc1ccccc1)NC(=O)COC(=O)c1cccc2ccccc12
InChIInChI=1S/C23H23NO3/c1-17(14-15-18-8-3-2-4-9-18)24-22(25)16-27-23(26)21-13-7-11-19-10-5-6-12-20(19)21/h2-13,17H,14-16H2,1H3,(H,24,25)
InChIKeyZTXWZSHMHURHEL-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.13
Rot. Bonds7

About [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] naphthalene-1-carboxylate

[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] naphthalene-1-carboxylate (PubChem CID 4615124) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] naphthalene-1-carboxylate
PubChem CID4615124
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] naphthalene-1-carboxylate
SMILESCC(CCc1ccccc1)NC(=O)COC(=O)c1cccc2ccccc12
InChIInChI=1S/C23H23NO3/c1-17(14-15-18-8-3-2-4-9-18)24-22(25)16-27-23(26)21-13-7-11-19-10-5-6-12-20(19)21/h2-13,17H,14-16H2,1H3,(H,24,25)
InChIKeyZTXWZSHMHURHEL-UHFFFAOYSA-N
XLogP4.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] naphthalene-1-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] naphthalene-1-carboxylate (CID 4615124) is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] naphthalene-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] naphthalene-1-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] naphthalene-1-carboxylate is CC(CCc1ccccc1)NC(=O)COC(=O)c1cccc2ccccc12.
What is the InChIKey of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] naphthalene-1-carboxylate?
The InChIKey is ZTXWZSHMHURHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3/c1-17(14-15-18-8-3-2-4-9-18)24-22(25)16-27-23(26)21-13-7-11-19-10-5-6-12-20(19)21/h2-13,17H,14-16H2,1H3,(H,24,25).
What are the key properties of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] naphthalene-1-carboxylate?
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] naphthalene-1-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] naphthalene-1-carboxylate is sourced from PubChem (CID 4615124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).