[4-[[2-[4-(N-propanoylanilino)piperidin-1-yl]phenyl]methyl]piperazin-1-yl] 2,2-dimethylpropanoate

C30H42N4O3 — CID 175151627

IUPAC[4-[[2-[4-(N-propanoylanilino)piperidin-1-yl]phenyl]methyl]piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCCC(=O)N(c1ccccc1)C1CCN(c2ccccc2CN2CCN(OC(=O)C(C)(C)C)CC2)CC1
InChIInChI=1S/C30H42N4O3/c1-5-28(35)34(25-12-7-6-8-13-25)26-15-17-32(18-16-26)27-14-10-9-11-24(27)23-31-19-21-33(22-20-31)37-29(36)30(2,3)4/h6-14,26H,5,15-23H2,1-4H3
InChIKeyGJWPLNJWUIECKX-UHFFFAOYSA-N
MW506.69 g/mol
LogP4.72
Rot. Bonds7

About [4-[[2-[4-(N-propanoylanilino)piperidin-1-yl]phenyl]methyl]piperazin-1-yl] 2,2-dimethylpropanoate

[4-[[2-[4-(N-propanoylanilino)piperidin-1-yl]phenyl]methyl]piperazin-1-yl] 2,2-dimethylpropanoate (PubChem CID 175151627) has the molecular formula C30H42N4O3 and a molecular weight of 506.69 g/mol. Its IUPAC name is [4-[[2-[4-(N-propanoylanilino)piperidin-1-yl]phenyl]methyl]piperazin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[[2-[4-(N-propanoylanilino)piperidin-1-yl]phenyl]methyl]piperazin-1-yl] 2,2-dimethylpropanoate
PubChem CID175151627
Molecular FormulaC30H42N4O3
Molecular Weight506.69 g/mol
Exact Mass506.33
IUPAC Name[4-[[2-[4-(N-propanoylanilino)piperidin-1-yl]phenyl]methyl]piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCCC(=O)N(c1ccccc1)C1CCN(c2ccccc2CN2CCN(OC(=O)C(C)(C)C)CC2)CC1
InChIInChI=1S/C30H42N4O3/c1-5-28(35)34(25-12-7-6-8-13-25)26-15-17-32(18-16-26)27-14-10-9-11-24(27)23-31-19-21-33(22-20-31)37-29(36)30(2,3)4/h6-14,26H,5,15-23H2,1-4H3
InChIKeyGJWPLNJWUIECKX-UHFFFAOYSA-N
XLogP4.72
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.69
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-[4-(N-propanoylanilino)piperidin-1-yl]phenyl]methyl]piperazin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[[2-[4-(N-propanoylanilino)piperidin-1-yl]phenyl]methyl]piperazin-1-yl] 2,2-dimethylpropanoate (CID 175151627) is [4-[[2-[4-(N-propanoylanilino)piperidin-1-yl]phenyl]methyl]piperazin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[[2-[4-(N-propanoylanilino)piperidin-1-yl]phenyl]methyl]piperazin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[[2-[4-(N-propanoylanilino)piperidin-1-yl]phenyl]methyl]piperazin-1-yl] 2,2-dimethylpropanoate is CCC(=O)N(c1ccccc1)C1CCN(c2ccccc2CN2CCN(OC(=O)C(C)(C)C)CC2)CC1.
What is the InChIKey of [4-[[2-[4-(N-propanoylanilino)piperidin-1-yl]phenyl]methyl]piperazin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is GJWPLNJWUIECKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O3/c1-5-28(35)34(25-12-7-6-8-13-25)26-15-17-32(18-16-26)27-14-10-9-11-24(27)23-31-19-21-33(22-20-31)37-29(36)30(2,3)4/h6-14,26H,5,15-23H2,1-4H3.
What are the key properties of [4-[[2-[4-(N-propanoylanilino)piperidin-1-yl]phenyl]methyl]piperazin-1-yl] 2,2-dimethylpropanoate?
[4-[[2-[4-(N-propanoylanilino)piperidin-1-yl]phenyl]methyl]piperazin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 506.69 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[4-(N-propanoylanilino)piperidin-1-yl]phenyl]methyl]piperazin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 175151627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).