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

C33H41N3O — CID 3008913

IUPAC[4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
SMILESCc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C33H41N3O/c1-26-11-10-12-27(2)31(26)32(37)34-23-19-33(3,20-24-34)35-21-17-30(18-22-35)36(29-15-8-5-9-16-29)25-28-13-6-4-7-14-28/h4-16,30H,17-25H2,1-3H3
InChIKeyJBRPUKJNMGIQRP-UHFFFAOYSA-N
MW495.71 g/mol
LogP6.47
Rot. Bonds6

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

[4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone (PubChem CID 3008913) has the molecular formula C33H41N3O and a molecular weight of 495.71 g/mol. Its IUPAC name is [4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone.

Molecular Properties

Compound Name[4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
PubChem CID3008913
Molecular FormulaC33H41N3O
Molecular Weight495.71 g/mol
Exact Mass495.32
IUPAC Name[4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
SMILESCc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C33H41N3O/c1-26-11-10-12-27(2)31(26)32(37)34-23-19-33(3,20-24-34)35-21-17-30(18-22-35)36(29-15-8-5-9-16-29)25-28-13-6-4-7-14-28/h4-16,30H,17-25H2,1-3H3
InChIKeyJBRPUKJNMGIQRP-UHFFFAOYSA-N
XLogP6.47
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.71
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone?
The IUPAC name of [4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone (CID 3008913) is [4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone.
What is the SMILES notation for [4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone?
The canonical SMILES for [4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone is Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccccc3)CC2)CC1.
What is the InChIKey of [4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone?
The InChIKey is JBRPUKJNMGIQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O/c1-26-11-10-12-27(2)31(26)32(37)34-23-19-33(3,20-24-34)35-21-17-30(18-22-35)36(29-15-8-5-9-16-29)25-28-13-6-4-7-14-28/h4-16,30H,17-25H2,1-3H3.
What are the key properties of [4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone?
[4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone has a molecular weight of 495.71 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone is sourced from PubChem (CID 3008913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).