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

C24H31N3O3 — CID 3050172

IUPAC[1-[2-[2-(methylcarbamoyl)anilino]ethyl]-4-phenylpiperidin-4-yl] propanoate
SMILESCCC(=O)OC1(c2ccccc2)CCN(CCNc2ccccc2C(=O)NC)CC1
InChIInChI=1S/C24H31N3O3/c1-3-22(28)30-24(19-9-5-4-6-10-19)13-16-27(17-14-24)18-15-26-21-12-8-7-11-20(21)23(29)25-2/h4-12,26H,3,13-18H2,1-2H3,(H,25,29)
InChIKeyQHTRIMGJEXXWAM-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.40
Rot. Bonds8

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

[1-[2-[2-(methylcarbamoyl)anilino]ethyl]-4-phenylpiperidin-4-yl] propanoate (PubChem CID 3050172) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is [1-[2-[2-(methylcarbamoyl)anilino]ethyl]-4-phenylpiperidin-4-yl] propanoate.

Molecular Properties

Compound Name[1-[2-[2-(methylcarbamoyl)anilino]ethyl]-4-phenylpiperidin-4-yl] propanoate
PubChem CID3050172
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name[1-[2-[2-(methylcarbamoyl)anilino]ethyl]-4-phenylpiperidin-4-yl] propanoate
SMILESCCC(=O)OC1(c2ccccc2)CCN(CCNc2ccccc2C(=O)NC)CC1
InChIInChI=1S/C24H31N3O3/c1-3-22(28)30-24(19-9-5-4-6-10-19)13-16-27(17-14-24)18-15-26-21-12-8-7-11-20(21)23(29)25-2/h4-12,26H,3,13-18H2,1-2H3,(H,25,29)
InChIKeyQHTRIMGJEXXWAM-UHFFFAOYSA-N
XLogP3.40
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-(methylcarbamoyl)anilino]ethyl]-4-phenylpiperidin-4-yl] propanoate?
The IUPAC name of [1-[2-[2-(methylcarbamoyl)anilino]ethyl]-4-phenylpiperidin-4-yl] propanoate (CID 3050172) is [1-[2-[2-(methylcarbamoyl)anilino]ethyl]-4-phenylpiperidin-4-yl] propanoate.
What is the SMILES notation for [1-[2-[2-(methylcarbamoyl)anilino]ethyl]-4-phenylpiperidin-4-yl] propanoate?
The canonical SMILES for [1-[2-[2-(methylcarbamoyl)anilino]ethyl]-4-phenylpiperidin-4-yl] propanoate is CCC(=O)OC1(c2ccccc2)CCN(CCNc2ccccc2C(=O)NC)CC1.
What is the InChIKey of [1-[2-[2-(methylcarbamoyl)anilino]ethyl]-4-phenylpiperidin-4-yl] propanoate?
The InChIKey is QHTRIMGJEXXWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-3-22(28)30-24(19-9-5-4-6-10-19)13-16-27(17-14-24)18-15-26-21-12-8-7-11-20(21)23(29)25-2/h4-12,26H,3,13-18H2,1-2H3,(H,25,29).
What are the key properties of [1-[2-[2-(methylcarbamoyl)anilino]ethyl]-4-phenylpiperidin-4-yl] propanoate?
[1-[2-[2-(methylcarbamoyl)anilino]ethyl]-4-phenylpiperidin-4-yl] propanoate has a molecular weight of 409.53 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[2-(methylcarbamoyl)anilino]ethyl]-4-phenylpiperidin-4-yl] propanoate is sourced from PubChem (CID 3050172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).