N-benzyl-N-[1-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]cyclobutanecarboxamide

C31H41N3O2 — CID 44590439

IUPACN-benzyl-N-[1-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]cyclobutanecarboxamide
SMILESCc1cccc(C)c1C(=O)N1CCC(N2CCC(N(Cc3ccccc3)C(=O)C3CCC3)CC2)CC1
InChIInChI=1S/C31H41N3O2/c1-23-8-6-9-24(2)29(23)31(36)33-20-14-27(15-21-33)32-18-16-28(17-19-32)34(30(35)26-12-7-13-26)22-25-10-4-3-5-11-25/h3-6,8-11,26-28H,7,12-22H2,1-2H3
InChIKeyUXSBXUFFROKBKD-UHFFFAOYSA-N
MW487.69 g/mol
LogP5.20
Rot. Bonds6

About N-benzyl-N-[1-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]cyclobutanecarboxamide

N-benzyl-N-[1-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]cyclobutanecarboxamide (PubChem CID 44590439) has the molecular formula C31H41N3O2 and a molecular weight of 487.69 g/mol. Its IUPAC name is N-benzyl-N-[1-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-benzyl-N-[1-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]cyclobutanecarboxamide
PubChem CID44590439
Molecular FormulaC31H41N3O2
Molecular Weight487.69 g/mol
Exact Mass487.32
IUPAC NameN-benzyl-N-[1-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]cyclobutanecarboxamide
SMILESCc1cccc(C)c1C(=O)N1CCC(N2CCC(N(Cc3ccccc3)C(=O)C3CCC3)CC2)CC1
InChIInChI=1S/C31H41N3O2/c1-23-8-6-9-24(2)29(23)31(36)33-20-14-27(15-21-33)32-18-16-28(17-19-32)34(30(35)26-12-7-13-26)22-25-10-4-3-5-11-25/h3-6,8-11,26-28H,7,12-22H2,1-2H3
InChIKeyUXSBXUFFROKBKD-UHFFFAOYSA-N
XLogP5.20
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.69
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[1-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]cyclobutanecarboxamide?
The IUPAC name of N-benzyl-N-[1-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]cyclobutanecarboxamide (CID 44590439) is N-benzyl-N-[1-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-benzyl-N-[1-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]cyclobutanecarboxamide?
The canonical SMILES for N-benzyl-N-[1-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]cyclobutanecarboxamide is Cc1cccc(C)c1C(=O)N1CCC(N2CCC(N(Cc3ccccc3)C(=O)C3CCC3)CC2)CC1.
What is the InChIKey of N-benzyl-N-[1-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]cyclobutanecarboxamide?
The InChIKey is UXSBXUFFROKBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O2/c1-23-8-6-9-24(2)29(23)31(36)33-20-14-27(15-21-33)32-18-16-28(17-19-32)34(30(35)26-12-7-13-26)22-25-10-4-3-5-11-25/h3-6,8-11,26-28H,7,12-22H2,1-2H3.
What are the key properties of N-benzyl-N-[1-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]cyclobutanecarboxamide?
N-benzyl-N-[1-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]cyclobutanecarboxamide has a molecular weight of 487.69 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[1-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]cyclobutanecarboxamide is sourced from PubChem (CID 44590439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).