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

C30H35N3O3 — CID 3050169

IUPAC[1-[2-(N-benzyl-2-carbamoylanilino)ethyl]-4-phenylpiperidin-4-yl] propanoate
SMILESCCC(=O)OC1(c2ccccc2)CCN(CCN(Cc2ccccc2)c2ccccc2C(N)=O)CC1
InChIInChI=1S/C30H35N3O3/c1-2-28(34)36-30(25-13-7-4-8-14-25)17-19-32(20-18-30)21-22-33(23-24-11-5-3-6-12-24)27-16-10-9-15-26(27)29(31)35/h3-16H,2,17-23H2,1H3,(H2,31,35)
InChIKeyIQJYIWRODDIKDB-UHFFFAOYSA-N
MW485.63 g/mol
LogP4.74
Rot. Bonds10

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

[1-[2-(N-benzyl-2-carbamoylanilino)ethyl]-4-phenylpiperidin-4-yl] propanoate (PubChem CID 3050169) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is [1-[2-(N-benzyl-2-carbamoylanilino)ethyl]-4-phenylpiperidin-4-yl] propanoate.

Molecular Properties

Compound Name[1-[2-(N-benzyl-2-carbamoylanilino)ethyl]-4-phenylpiperidin-4-yl] propanoate
PubChem CID3050169
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Name[1-[2-(N-benzyl-2-carbamoylanilino)ethyl]-4-phenylpiperidin-4-yl] propanoate
SMILESCCC(=O)OC1(c2ccccc2)CCN(CCN(Cc2ccccc2)c2ccccc2C(N)=O)CC1
InChIInChI=1S/C30H35N3O3/c1-2-28(34)36-30(25-13-7-4-8-14-25)17-19-32(20-18-30)21-22-33(23-24-11-5-3-6-12-24)27-16-10-9-15-26(27)29(31)35/h3-16H,2,17-23H2,1H3,(H2,31,35)
InChIKeyIQJYIWRODDIKDB-UHFFFAOYSA-N
XLogP4.74
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.74
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-carbamoylanilino)ethyl]-4-phenylpiperidin-4-yl] propanoate?
The IUPAC name of [1-[2-(N-benzyl-2-carbamoylanilino)ethyl]-4-phenylpiperidin-4-yl] propanoate (CID 3050169) is [1-[2-(N-benzyl-2-carbamoylanilino)ethyl]-4-phenylpiperidin-4-yl] propanoate.
What is the SMILES notation for [1-[2-(N-benzyl-2-carbamoylanilino)ethyl]-4-phenylpiperidin-4-yl] propanoate?
The canonical SMILES for [1-[2-(N-benzyl-2-carbamoylanilino)ethyl]-4-phenylpiperidin-4-yl] propanoate is CCC(=O)OC1(c2ccccc2)CCN(CCN(Cc2ccccc2)c2ccccc2C(N)=O)CC1.
What is the InChIKey of [1-[2-(N-benzyl-2-carbamoylanilino)ethyl]-4-phenylpiperidin-4-yl] propanoate?
The InChIKey is IQJYIWRODDIKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-2-28(34)36-30(25-13-7-4-8-14-25)17-19-32(20-18-30)21-22-33(23-24-11-5-3-6-12-24)27-16-10-9-15-26(27)29(31)35/h3-16H,2,17-23H2,1H3,(H2,31,35).
What are the key properties of [1-[2-(N-benzyl-2-carbamoylanilino)ethyl]-4-phenylpiperidin-4-yl] propanoate?
[1-[2-(N-benzyl-2-carbamoylanilino)ethyl]-4-phenylpiperidin-4-yl] propanoate has a molecular weight of 485.63 g/mol, XLogP of 4.74, 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-carbamoylanilino)ethyl]-4-phenylpiperidin-4-yl] propanoate is sourced from PubChem (CID 3050169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).