(2,6-dimethylphenyl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone

C31H37N3O — CID 3008934

IUPAC(2,6-dimethylphenyl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1cccc(C)c1C(=O)N1CCC(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C31H37N3O/c1-24-10-9-11-25(2)30(24)31(35)33-22-16-26(17-23-33)32-20-18-29(19-21-32)34(27-12-5-3-6-13-27)28-14-7-4-8-15-28/h3-15,26,29H,16-23H2,1-2H3
InChIKeyKWPAQVVTTPTSTI-UHFFFAOYSA-N
MW467.66 g/mol
LogP6.21
Rot. Bonds5

About (2,6-dimethylphenyl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone

(2,6-dimethylphenyl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone (PubChem CID 3008934) has the molecular formula C31H37N3O and a molecular weight of 467.66 g/mol. Its IUPAC name is (2,6-dimethylphenyl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethylphenyl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone
PubChem CID3008934
Molecular FormulaC31H37N3O
Molecular Weight467.66 g/mol
Exact Mass467.29
IUPAC Name(2,6-dimethylphenyl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1cccc(C)c1C(=O)N1CCC(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C31H37N3O/c1-24-10-9-11-25(2)30(24)31(35)33-22-16-26(17-23-33)32-20-18-29(19-21-32)34(27-12-5-3-6-13-27)28-14-7-4-8-15-28/h3-15,26,29H,16-23H2,1-2H3
InChIKeyKWPAQVVTTPTSTI-UHFFFAOYSA-N
XLogP6.21
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.66
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,6-dimethylphenyl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone (CID 3008934) is (2,6-dimethylphenyl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,6-dimethylphenyl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,6-dimethylphenyl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone is Cc1cccc(C)c1C(=O)N1CCC(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1.
What is the InChIKey of (2,6-dimethylphenyl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is KWPAQVVTTPTSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O/c1-24-10-9-11-25(2)30(24)31(35)33-22-16-26(17-23-33)32-20-18-29(19-21-32)34(27-12-5-3-6-13-27)28-14-7-4-8-15-28/h3-15,26,29H,16-23H2,1-2H3.
What are the key properties of (2,6-dimethylphenyl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
(2,6-dimethylphenyl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 467.66 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 3008934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).