1-[4-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-1-one

C21H41N3O — CID 171646756

IUPAC1-[4-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCC(CN2CCN(CCC(C)(C)C)CC2)CC1
InChIInChI=1S/C21H41N3O/c1-5-6-7-20(25)24-11-8-19(9-12-24)18-23-16-14-22(15-17-23)13-10-21(2,3)4/h19H,5-18H2,1-4H3
InChIKeyOIRCETPZHKXSES-UHFFFAOYSA-N
MW351.58 g/mol
LogP3.47
Rot. Bonds7

About 1-[4-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-1-one

1-[4-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-1-one (PubChem CID 171646756) has the molecular formula C21H41N3O and a molecular weight of 351.58 g/mol. Its IUPAC name is 1-[4-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-1-one
PubChem CID171646756
Molecular FormulaC21H41N3O
Molecular Weight351.58 g/mol
Exact Mass351.32
IUPAC Name1-[4-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCC(CN2CCN(CCC(C)(C)C)CC2)CC1
InChIInChI=1S/C21H41N3O/c1-5-6-7-20(25)24-11-8-19(9-12-24)18-23-16-14-22(15-17-23)13-10-21(2,3)4/h19H,5-18H2,1-4H3
InChIKeyOIRCETPZHKXSES-UHFFFAOYSA-N
XLogP3.47
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.58
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-1-one with MolForge

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Related Compounds

1-[4-(ethylaminomethyl)piperidin-1-yl]-5,5-dimethylhexan-1-one
CID 119648376
1-[4-(2-methoxyethyl)piperidin-1-yl]pentan-1-one
CID 90437878
1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-4-propoxybutan-1-one
CID 156820393
1-[4-(2-methylpropyl)piperidin-1-yl]pentan-1-one
CID 171554697
3-[4-(cyclopropylmethyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 62543259
1-[3-(bromomethyl)pyrrolidin-1-yl]pentan-1-one
CID 80668318
1-[4-(bromomethyl)piperidin-1-yl]nonan-1-one
CID 80677529
1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pentan-1-one
CID 90494857
1-(4-ethylpiperidin-1-yl)octan-1-one
CID 166490088
1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one
CID 603333
1-[(1-methylpiperidin-4-yl)methyl]-4-pentylpiperazine
CID 171070413
4-[4-(3,3-dimethylbutyl)piperazin-1-yl]butan-2-one
CID 58171906

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-1-one?
The IUPAC name of 1-[4-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-1-one (CID 171646756) is 1-[4-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-1-one.
What is the SMILES notation for 1-[4-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-1-one?
The canonical SMILES for 1-[4-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-1-one is CCCCC(=O)N1CCC(CN2CCN(CCC(C)(C)C)CC2)CC1.
What is the InChIKey of 1-[4-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-1-one?
The InChIKey is OIRCETPZHKXSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N3O/c1-5-6-7-20(25)24-11-8-19(9-12-24)18-23-16-14-22(15-17-23)13-10-21(2,3)4/h19H,5-18H2,1-4H3.
What are the key properties of 1-[4-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-1-one?
1-[4-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-1-one has a molecular weight of 351.58 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-1-one is sourced from PubChem (CID 171646756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).