3-[[1-(4-methylpentanoyl)piperidin-3-yl]methyl]-1-(4-methylpiperidin-1-yl)pentan-1-one

C23H42N2O2 — CID 126625131

IUPAC3-[[1-(4-methylpentanoyl)piperidin-3-yl]methyl]-1-(4-methylpiperidin-1-yl)pentan-1-one
SMILESCCC(CC(=O)N1CCC(C)CC1)CC1CCCN(C(=O)CCC(C)C)C1
InChIInChI=1S/C23H42N2O2/c1-5-20(16-23(27)24-13-10-19(4)11-14-24)15-21-7-6-12-25(17-21)22(26)9-8-18(2)3/h18-21H,5-17H2,1-4H3
InChIKeyDPLZCNQQPGYEJU-UHFFFAOYSA-N
MW378.60 g/mol
LogP4.73
Rot. Bonds8

About 3-[[1-(4-methylpentanoyl)piperidin-3-yl]methyl]-1-(4-methylpiperidin-1-yl)pentan-1-one

3-[[1-(4-methylpentanoyl)piperidin-3-yl]methyl]-1-(4-methylpiperidin-1-yl)pentan-1-one (PubChem CID 126625131) has the molecular formula C23H42N2O2 and a molecular weight of 378.60 g/mol. Its IUPAC name is 3-[[1-(4-methylpentanoyl)piperidin-3-yl]methyl]-1-(4-methylpiperidin-1-yl)pentan-1-one.

Molecular Properties

Compound Name3-[[1-(4-methylpentanoyl)piperidin-3-yl]methyl]-1-(4-methylpiperidin-1-yl)pentan-1-one
PubChem CID126625131
Molecular FormulaC23H42N2O2
Molecular Weight378.60 g/mol
Exact Mass378.32
IUPAC Name3-[[1-(4-methylpentanoyl)piperidin-3-yl]methyl]-1-(4-methylpiperidin-1-yl)pentan-1-one
SMILESCCC(CC(=O)N1CCC(C)CC1)CC1CCCN(C(=O)CCC(C)C)C1
InChIInChI=1S/C23H42N2O2/c1-5-20(16-23(27)24-13-10-19(4)11-14-24)15-21-7-6-12-25(17-21)22(26)9-8-18(2)3/h18-21H,5-17H2,1-4H3
InChIKeyDPLZCNQQPGYEJU-UHFFFAOYSA-N
XLogP4.73
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.60
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-methylpentanoyl)piperidin-3-yl]methyl]-1-(4-methylpiperidin-1-yl)pentan-1-one?
The IUPAC name of 3-[[1-(4-methylpentanoyl)piperidin-3-yl]methyl]-1-(4-methylpiperidin-1-yl)pentan-1-one (CID 126625131) is 3-[[1-(4-methylpentanoyl)piperidin-3-yl]methyl]-1-(4-methylpiperidin-1-yl)pentan-1-one.
What is the SMILES notation for 3-[[1-(4-methylpentanoyl)piperidin-3-yl]methyl]-1-(4-methylpiperidin-1-yl)pentan-1-one?
The canonical SMILES for 3-[[1-(4-methylpentanoyl)piperidin-3-yl]methyl]-1-(4-methylpiperidin-1-yl)pentan-1-one is CCC(CC(=O)N1CCC(C)CC1)CC1CCCN(C(=O)CCC(C)C)C1.
What is the InChIKey of 3-[[1-(4-methylpentanoyl)piperidin-3-yl]methyl]-1-(4-methylpiperidin-1-yl)pentan-1-one?
The InChIKey is DPLZCNQQPGYEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N2O2/c1-5-20(16-23(27)24-13-10-19(4)11-14-24)15-21-7-6-12-25(17-21)22(26)9-8-18(2)3/h18-21H,5-17H2,1-4H3.
What are the key properties of 3-[[1-(4-methylpentanoyl)piperidin-3-yl]methyl]-1-(4-methylpiperidin-1-yl)pentan-1-one?
3-[[1-(4-methylpentanoyl)piperidin-3-yl]methyl]-1-(4-methylpiperidin-1-yl)pentan-1-one has a molecular weight of 378.60 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-methylpentanoyl)piperidin-3-yl]methyl]-1-(4-methylpiperidin-1-yl)pentan-1-one is sourced from PubChem (CID 126625131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).