[1-[2-[N-benzyl-2-(methylcarbamoyl)anilino]ethyl]-4-phenylpiperidin-4-yl] propanoate

C31H37N3O3 — CID 3050171

IUPAC[1-[2-[N-benzyl-2-(methylcarbamoyl)anilino]ethyl]-4-phenylpiperidin-4-yl] propanoate
SMILESCCC(=O)OC1(c2ccccc2)CCN(CCN(Cc2ccccc2)c2ccccc2C(=O)NC)CC1
InChIInChI=1S/C31H37N3O3/c1-3-29(35)37-31(26-14-8-5-9-15-26)18-20-33(21-19-31)22-23-34(24-25-12-6-4-7-13-25)28-17-11-10-16-27(28)30(36)32-2/h4-17H,3,18-24H2,1-2H3,(H,32,36)
InChIKeyQSVGFYUVLKRMSK-UHFFFAOYSA-N
MW499.66 g/mol
LogP5.00
Rot. Bonds10

About [1-[2-[N-benzyl-2-(methylcarbamoyl)anilino]ethyl]-4-phenylpiperidin-4-yl] propanoate

[1-[2-[N-benzyl-2-(methylcarbamoyl)anilino]ethyl]-4-phenylpiperidin-4-yl] propanoate (PubChem CID 3050171) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is [1-[2-[N-benzyl-2-(methylcarbamoyl)anilino]ethyl]-4-phenylpiperidin-4-yl] propanoate.

Molecular Properties

Compound Name[1-[2-[N-benzyl-2-(methylcarbamoyl)anilino]ethyl]-4-phenylpiperidin-4-yl] propanoate
PubChem CID3050171
Molecular FormulaC31H37N3O3
Molecular Weight499.66 g/mol
Exact Mass499.28
IUPAC Name[1-[2-[N-benzyl-2-(methylcarbamoyl)anilino]ethyl]-4-phenylpiperidin-4-yl] propanoate
SMILESCCC(=O)OC1(c2ccccc2)CCN(CCN(Cc2ccccc2)c2ccccc2C(=O)NC)CC1
InChIInChI=1S/C31H37N3O3/c1-3-29(35)37-31(26-14-8-5-9-15-26)18-20-33(21-19-31)22-23-34(24-25-12-6-4-7-13-25)28-17-11-10-16-27(28)30(36)32-2/h4-17H,3,18-24H2,1-2H3,(H,32,36)
InChIKeyQSVGFYUVLKRMSK-UHFFFAOYSA-N
XLogP5.00
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[N-benzyl-2-(methylcarbamoyl)anilino]ethyl]-4-phenylpiperidin-4-yl] propanoate?
The IUPAC name of [1-[2-[N-benzyl-2-(methylcarbamoyl)anilino]ethyl]-4-phenylpiperidin-4-yl] propanoate (CID 3050171) is [1-[2-[N-benzyl-2-(methylcarbamoyl)anilino]ethyl]-4-phenylpiperidin-4-yl] propanoate.
What is the SMILES notation for [1-[2-[N-benzyl-2-(methylcarbamoyl)anilino]ethyl]-4-phenylpiperidin-4-yl] propanoate?
The canonical SMILES for [1-[2-[N-benzyl-2-(methylcarbamoyl)anilino]ethyl]-4-phenylpiperidin-4-yl] propanoate is CCC(=O)OC1(c2ccccc2)CCN(CCN(Cc2ccccc2)c2ccccc2C(=O)NC)CC1.
What is the InChIKey of [1-[2-[N-benzyl-2-(methylcarbamoyl)anilino]ethyl]-4-phenylpiperidin-4-yl] propanoate?
The InChIKey is QSVGFYUVLKRMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-3-29(35)37-31(26-14-8-5-9-15-26)18-20-33(21-19-31)22-23-34(24-25-12-6-4-7-13-25)28-17-11-10-16-27(28)30(36)32-2/h4-17H,3,18-24H2,1-2H3,(H,32,36).
What are the key properties of [1-[2-[N-benzyl-2-(methylcarbamoyl)anilino]ethyl]-4-phenylpiperidin-4-yl] propanoate?
[1-[2-[N-benzyl-2-(methylcarbamoyl)anilino]ethyl]-4-phenylpiperidin-4-yl] propanoate has a molecular weight of 499.66 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[N-benzyl-2-(methylcarbamoyl)anilino]ethyl]-4-phenylpiperidin-4-yl] propanoate is sourced from PubChem (CID 3050171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).