[4-[N-(2-methylpropanoyl)anilino]-1-(2-phenylethyl)piperidin-4-yl]methyl 2-methylpropanoate

C28H38N2O3 — CID 14494460

IUPAC[4-[N-(2-methylpropanoyl)anilino]-1-(2-phenylethyl)piperidin-4-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1(N(C(=O)C(C)C)c2ccccc2)CCN(CCc2ccccc2)CC1
InChIInChI=1S/C28H38N2O3/c1-22(2)26(31)30(25-13-9-6-10-14-25)28(21-33-27(32)23(3)4)16-19-29(20-17-28)18-15-24-11-7-5-8-12-24/h5-14,22-23H,15-21H2,1-4H3
InChIKeyWROPIPGANMAMNC-UHFFFAOYSA-N
MW450.62 g/mol
LogP4.95
Rot. Bonds9

About [4-[N-(2-methylpropanoyl)anilino]-1-(2-phenylethyl)piperidin-4-yl]methyl 2-methylpropanoate

[4-[N-(2-methylpropanoyl)anilino]-1-(2-phenylethyl)piperidin-4-yl]methyl 2-methylpropanoate (PubChem CID 14494460) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is [4-[N-(2-methylpropanoyl)anilino]-1-(2-phenylethyl)piperidin-4-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[4-[N-(2-methylpropanoyl)anilino]-1-(2-phenylethyl)piperidin-4-yl]methyl 2-methylpropanoate
PubChem CID14494460
Molecular FormulaC28H38N2O3
Molecular Weight450.62 g/mol
Exact Mass450.29
IUPAC Name[4-[N-(2-methylpropanoyl)anilino]-1-(2-phenylethyl)piperidin-4-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1(N(C(=O)C(C)C)c2ccccc2)CCN(CCc2ccccc2)CC1
InChIInChI=1S/C28H38N2O3/c1-22(2)26(31)30(25-13-9-6-10-14-25)28(21-33-27(32)23(3)4)16-19-29(20-17-28)18-15-24-11-7-5-8-12-24/h5-14,22-23H,15-21H2,1-4H3
InChIKeyWROPIPGANMAMNC-UHFFFAOYSA-N
XLogP4.95
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[N-(2-methylpropanoyl)anilino]-1-(2-phenylethyl)piperidin-4-yl]methyl 2-methylpropanoate?
The IUPAC name of [4-[N-(2-methylpropanoyl)anilino]-1-(2-phenylethyl)piperidin-4-yl]methyl 2-methylpropanoate (CID 14494460) is [4-[N-(2-methylpropanoyl)anilino]-1-(2-phenylethyl)piperidin-4-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [4-[N-(2-methylpropanoyl)anilino]-1-(2-phenylethyl)piperidin-4-yl]methyl 2-methylpropanoate?
The canonical SMILES for [4-[N-(2-methylpropanoyl)anilino]-1-(2-phenylethyl)piperidin-4-yl]methyl 2-methylpropanoate is CC(C)C(=O)OCC1(N(C(=O)C(C)C)c2ccccc2)CCN(CCc2ccccc2)CC1.
What is the InChIKey of [4-[N-(2-methylpropanoyl)anilino]-1-(2-phenylethyl)piperidin-4-yl]methyl 2-methylpropanoate?
The InChIKey is WROPIPGANMAMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-22(2)26(31)30(25-13-9-6-10-14-25)28(21-33-27(32)23(3)4)16-19-29(20-17-28)18-15-24-11-7-5-8-12-24/h5-14,22-23H,15-21H2,1-4H3.
What are the key properties of [4-[N-(2-methylpropanoyl)anilino]-1-(2-phenylethyl)piperidin-4-yl]methyl 2-methylpropanoate?
[4-[N-(2-methylpropanoyl)anilino]-1-(2-phenylethyl)piperidin-4-yl]methyl 2-methylpropanoate has a molecular weight of 450.62 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-(2-methylpropanoyl)anilino]-1-(2-phenylethyl)piperidin-4-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 14494460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).