[4-(N-acetylanilino)-1-(2-phenylethyl)piperidin-4-yl]methyl propanoate

C25H32N2O3 — CID 14494456

IUPAC[4-(N-acetylanilino)-1-(2-phenylethyl)piperidin-4-yl]methyl propanoate
SMILESCCC(=O)OCC1(N(C(C)=O)c2ccccc2)CCN(CCc2ccccc2)CC1
InChIInChI=1S/C25H32N2O3/c1-3-24(29)30-20-25(27(21(2)28)23-12-8-5-9-13-23)15-18-26(19-16-25)17-14-22-10-6-4-7-11-22/h4-13H,3,14-20H2,1-2H3
InChIKeyYDOCAQDGHMDARF-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.07
Rot. Bonds8

About [4-(N-acetylanilino)-1-(2-phenylethyl)piperidin-4-yl]methyl propanoate

[4-(N-acetylanilino)-1-(2-phenylethyl)piperidin-4-yl]methyl propanoate (PubChem CID 14494456) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is [4-(N-acetylanilino)-1-(2-phenylethyl)piperidin-4-yl]methyl propanoate.

Molecular Properties

Compound Name[4-(N-acetylanilino)-1-(2-phenylethyl)piperidin-4-yl]methyl propanoate
PubChem CID14494456
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name[4-(N-acetylanilino)-1-(2-phenylethyl)piperidin-4-yl]methyl propanoate
SMILESCCC(=O)OCC1(N(C(C)=O)c2ccccc2)CCN(CCc2ccccc2)CC1
InChIInChI=1S/C25H32N2O3/c1-3-24(29)30-20-25(27(21(2)28)23-12-8-5-9-13-23)15-18-26(19-16-25)17-14-22-10-6-4-7-11-22/h4-13H,3,14-20H2,1-2H3
InChIKeyYDOCAQDGHMDARF-UHFFFAOYSA-N
XLogP4.07
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(N-acetylanilino)-1-(2-phenylethyl)piperidin-4-yl]methyl propanoate?
The IUPAC name of [4-(N-acetylanilino)-1-(2-phenylethyl)piperidin-4-yl]methyl propanoate (CID 14494456) is [4-(N-acetylanilino)-1-(2-phenylethyl)piperidin-4-yl]methyl propanoate.
What is the SMILES notation for [4-(N-acetylanilino)-1-(2-phenylethyl)piperidin-4-yl]methyl propanoate?
The canonical SMILES for [4-(N-acetylanilino)-1-(2-phenylethyl)piperidin-4-yl]methyl propanoate is CCC(=O)OCC1(N(C(C)=O)c2ccccc2)CCN(CCc2ccccc2)CC1.
What is the InChIKey of [4-(N-acetylanilino)-1-(2-phenylethyl)piperidin-4-yl]methyl propanoate?
The InChIKey is YDOCAQDGHMDARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-3-24(29)30-20-25(27(21(2)28)23-12-8-5-9-13-23)15-18-26(19-16-25)17-14-22-10-6-4-7-11-22/h4-13H,3,14-20H2,1-2H3.
What are the key properties of [4-(N-acetylanilino)-1-(2-phenylethyl)piperidin-4-yl]methyl propanoate?
[4-(N-acetylanilino)-1-(2-phenylethyl)piperidin-4-yl]methyl propanoate has a molecular weight of 408.54 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-acetylanilino)-1-(2-phenylethyl)piperidin-4-yl]methyl propanoate is sourced from PubChem (CID 14494456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).