sodium;hydride;methyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate

C24H31N2NaO3 — CID 173002379

IUPACsodium;hydride;methyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccccc2)CC1.[H-].[Na+]
InChIInChI=1S/C24H30N2O3.Na.H/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20;;/h4-13H,3,14-19H2,1-2H3;;/q;+1;-1
InChIKeyPRIZATGDJAOTLY-UHFFFAOYSA-N
MW418.51 g/mol
LogP0.80
Rot. Bonds7

About sodium;hydride;methyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate

sodium;hydride;methyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate (PubChem CID 173002379) has the molecular formula C24H31N2NaO3 and a molecular weight of 418.51 g/mol. Its IUPAC name is sodium;hydride;methyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate.

Molecular Properties

Compound Namesodium;hydride;methyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
PubChem CID173002379
Molecular FormulaC24H31N2NaO3
Molecular Weight418.51 g/mol
Exact Mass418.22
IUPAC Namesodium;hydride;methyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccccc2)CC1.[H-].[Na+]
InChIInChI=1S/C24H30N2O3.Na.H/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20;;/h4-13H,3,14-19H2,1-2H3;;/q;+1;-1
InChIKeyPRIZATGDJAOTLY-UHFFFAOYSA-N
XLogP0.80
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;methyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate?
The IUPAC name of sodium;hydride;methyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate (CID 173002379) is sodium;hydride;methyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate.
What is the SMILES notation for sodium;hydride;methyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate?
The canonical SMILES for sodium;hydride;methyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate is CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccccc2)CC1.[H-].[Na+].
What is the InChIKey of sodium;hydride;methyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate?
The InChIKey is PRIZATGDJAOTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3.Na.H/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20;;/h4-13H,3,14-19H2,1-2H3;;/q;+1;-1.
What are the key properties of sodium;hydride;methyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate?
sodium;hydride;methyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate has a molecular weight of 418.51 g/mol, XLogP of 0.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;methyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate is sourced from PubChem (CID 173002379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).