2-methyl-5-[1-(3-methylbutanoyl)piperidin-4-yl]-1-(4-methylpiperidin-1-yl)hexan-1-one

C23H42N2O2 — CID 138630880

IUPAC2-methyl-5-[1-(3-methylbutanoyl)piperidin-4-yl]-1-(4-methylpiperidin-1-yl)hexan-1-one
SMILESCC(C)CC(=O)N1CCC(C(C)CCC(C)C(=O)N2CCC(C)CC2)CC1
InChIInChI=1S/C23H42N2O2/c1-17(2)16-22(26)24-14-10-21(11-15-24)19(4)6-7-20(5)23(27)25-12-8-18(3)9-13-25/h17-21H,6-16H2,1-5H3
InChIKeyZGZGQYWITGLCMM-UHFFFAOYSA-N
MW378.60 g/mol
LogP4.58
Rot. Bonds7

About 2-methyl-5-[1-(3-methylbutanoyl)piperidin-4-yl]-1-(4-methylpiperidin-1-yl)hexan-1-one

2-methyl-5-[1-(3-methylbutanoyl)piperidin-4-yl]-1-(4-methylpiperidin-1-yl)hexan-1-one (PubChem CID 138630880) has the molecular formula C23H42N2O2 and a molecular weight of 378.60 g/mol. Its IUPAC name is 2-methyl-5-[1-(3-methylbutanoyl)piperidin-4-yl]-1-(4-methylpiperidin-1-yl)hexan-1-one.

Molecular Properties

Compound Name2-methyl-5-[1-(3-methylbutanoyl)piperidin-4-yl]-1-(4-methylpiperidin-1-yl)hexan-1-one
PubChem CID138630880
Molecular FormulaC23H42N2O2
Molecular Weight378.60 g/mol
Exact Mass378.32
IUPAC Name2-methyl-5-[1-(3-methylbutanoyl)piperidin-4-yl]-1-(4-methylpiperidin-1-yl)hexan-1-one
SMILESCC(C)CC(=O)N1CCC(C(C)CCC(C)C(=O)N2CCC(C)CC2)CC1
InChIInChI=1S/C23H42N2O2/c1-17(2)16-22(26)24-14-10-21(11-15-24)19(4)6-7-20(5)23(27)25-12-8-18(3)9-13-25/h17-21H,6-16H2,1-5H3
InChIKeyZGZGQYWITGLCMM-UHFFFAOYSA-N
XLogP4.58
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.60
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-[4-(2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl)piperidin-1-yl]butan-1-one
CID 138667582
1-[4-(1-aminoethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 63594642
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 806442
3-hydroxy-2-methyl-1-(3-methylpyrrolidin-1-yl)propan-1-one
CID 170768798
1-[4-(1-bromoethyl)piperidin-1-yl]-2-methylpentan-1-one
CID 106839235
1-[4-(aminomethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 28706724
1-(4-tert-butylpiperidin-1-yl)-3-methylbutan-1-one
CID 70657702
ethane;1-(4-methylpiperidin-1-yl)propan-1-one
CID 143648090
methane;2-methyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 143298111
1-[4-(3,5-dimethylpiperidin-1-ium-1-yl)piperidin-1-yl]-3-methylbutan-1-one
CID 4743806
1-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-3-methylbutan-1-one
CID 79024097
2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid
CID 64915687

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-(3-methylbutanoyl)piperidin-4-yl]-1-(4-methylpiperidin-1-yl)hexan-1-one?
The IUPAC name of 2-methyl-5-[1-(3-methylbutanoyl)piperidin-4-yl]-1-(4-methylpiperidin-1-yl)hexan-1-one (CID 138630880) is 2-methyl-5-[1-(3-methylbutanoyl)piperidin-4-yl]-1-(4-methylpiperidin-1-yl)hexan-1-one.
What is the SMILES notation for 2-methyl-5-[1-(3-methylbutanoyl)piperidin-4-yl]-1-(4-methylpiperidin-1-yl)hexan-1-one?
The canonical SMILES for 2-methyl-5-[1-(3-methylbutanoyl)piperidin-4-yl]-1-(4-methylpiperidin-1-yl)hexan-1-one is CC(C)CC(=O)N1CCC(C(C)CCC(C)C(=O)N2CCC(C)CC2)CC1.
What is the InChIKey of 2-methyl-5-[1-(3-methylbutanoyl)piperidin-4-yl]-1-(4-methylpiperidin-1-yl)hexan-1-one?
The InChIKey is ZGZGQYWITGLCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N2O2/c1-17(2)16-22(26)24-14-10-21(11-15-24)19(4)6-7-20(5)23(27)25-12-8-18(3)9-13-25/h17-21H,6-16H2,1-5H3.
What are the key properties of 2-methyl-5-[1-(3-methylbutanoyl)piperidin-4-yl]-1-(4-methylpiperidin-1-yl)hexan-1-one?
2-methyl-5-[1-(3-methylbutanoyl)piperidin-4-yl]-1-(4-methylpiperidin-1-yl)hexan-1-one has a molecular weight of 378.60 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-(3-methylbutanoyl)piperidin-4-yl]-1-(4-methylpiperidin-1-yl)hexan-1-one is sourced from PubChem (CID 138630880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).