1-[[1-[2-[4-(2,2-dimethylpropyl)piperazin-1-yl]ethyl]azetidin-3-yl]methoxy]-4,4-dimethylpentan-3-one

C22H43N3O2 — CID 153437026

IUPAC1-[[1-[2-[4-(2,2-dimethylpropyl)piperazin-1-yl]ethyl]azetidin-3-yl]methoxy]-4,4-dimethylpentan-3-one
SMILESCC(C)(C)CN1CCN(CCN2CC(COCCC(=O)C(C)(C)C)C2)CC1
InChIInChI=1S/C22H43N3O2/c1-21(2,3)18-24-11-8-23(9-12-24)10-13-25-15-19(16-25)17-27-14-7-20(26)22(4,5)6/h19H,7-18H2,1-6H3
InChIKeyKYSWXSGVRQDMEI-UHFFFAOYSA-N
MW381.61 g/mol
LogP2.60
Rot. Bonds9

About 1-[[1-[2-[4-(2,2-dimethylpropyl)piperazin-1-yl]ethyl]azetidin-3-yl]methoxy]-4,4-dimethylpentan-3-one

1-[[1-[2-[4-(2,2-dimethylpropyl)piperazin-1-yl]ethyl]azetidin-3-yl]methoxy]-4,4-dimethylpentan-3-one (PubChem CID 153437026) has the molecular formula C22H43N3O2 and a molecular weight of 381.61 g/mol. Its IUPAC name is 1-[[1-[2-[4-(2,2-dimethylpropyl)piperazin-1-yl]ethyl]azetidin-3-yl]methoxy]-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1-[[1-[2-[4-(2,2-dimethylpropyl)piperazin-1-yl]ethyl]azetidin-3-yl]methoxy]-4,4-dimethylpentan-3-one
PubChem CID153437026
Molecular FormulaC22H43N3O2
Molecular Weight381.61 g/mol
Exact Mass381.34
IUPAC Name1-[[1-[2-[4-(2,2-dimethylpropyl)piperazin-1-yl]ethyl]azetidin-3-yl]methoxy]-4,4-dimethylpentan-3-one
SMILESCC(C)(C)CN1CCN(CCN2CC(COCCC(=O)C(C)(C)C)C2)CC1
InChIInChI=1S/C22H43N3O2/c1-21(2,3)18-24-11-8-23(9-12-24)10-13-25-15-19(16-25)17-27-14-7-20(26)22(4,5)6/h19H,7-18H2,1-6H3
InChIKeyKYSWXSGVRQDMEI-UHFFFAOYSA-N
XLogP2.60
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.61
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-[2-[2-[4-(2,2-dimethylpropyl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]butan-2-one
CID 70660595
1-tert-butyl-4-[2-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]ethyl]piperazine
CID 146548352
4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-3-one
CID 62968608
1-(4-ethylpiperazin-1-yl)-4,4-dimethylpentan-3-one
CID 62625465
1-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4,4-dimethylpentan-3-one
CID 162486485
2-[1-(2,2-dimethylpropyl)azetidin-3-yl]acetic acid
CID 65069491
4,4-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)pentan-3-one
CID 62624586
1-[[1-(2,2-dimethylpropyl)azetidin-3-yl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane
CID 140899205
1-(2,2-dimethylpropyl)-4-methylpiperazine
CID 12566800
4,4-dimethyl-1-thiomorpholin-4-ylpentan-3-one
CID 62624932
2-[7-(carboxymethyl)-4-(2,2-dimethylpropyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 155224329
2-[4-(2,2-dimethylpropyl)piperazin-1-yl]acetamide
CID 164740078

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-[4-(2,2-dimethylpropyl)piperazin-1-yl]ethyl]azetidin-3-yl]methoxy]-4,4-dimethylpentan-3-one?
The IUPAC name of 1-[[1-[2-[4-(2,2-dimethylpropyl)piperazin-1-yl]ethyl]azetidin-3-yl]methoxy]-4,4-dimethylpentan-3-one (CID 153437026) is 1-[[1-[2-[4-(2,2-dimethylpropyl)piperazin-1-yl]ethyl]azetidin-3-yl]methoxy]-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1-[[1-[2-[4-(2,2-dimethylpropyl)piperazin-1-yl]ethyl]azetidin-3-yl]methoxy]-4,4-dimethylpentan-3-one?
The canonical SMILES for 1-[[1-[2-[4-(2,2-dimethylpropyl)piperazin-1-yl]ethyl]azetidin-3-yl]methoxy]-4,4-dimethylpentan-3-one is CC(C)(C)CN1CCN(CCN2CC(COCCC(=O)C(C)(C)C)C2)CC1.
What is the InChIKey of 1-[[1-[2-[4-(2,2-dimethylpropyl)piperazin-1-yl]ethyl]azetidin-3-yl]methoxy]-4,4-dimethylpentan-3-one?
The InChIKey is KYSWXSGVRQDMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N3O2/c1-21(2,3)18-24-11-8-23(9-12-24)10-13-25-15-19(16-25)17-27-14-7-20(26)22(4,5)6/h19H,7-18H2,1-6H3.
What are the key properties of 1-[[1-[2-[4-(2,2-dimethylpropyl)piperazin-1-yl]ethyl]azetidin-3-yl]methoxy]-4,4-dimethylpentan-3-one?
1-[[1-[2-[4-(2,2-dimethylpropyl)piperazin-1-yl]ethyl]azetidin-3-yl]methoxy]-4,4-dimethylpentan-3-one has a molecular weight of 381.61 g/mol, XLogP of 2.60, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-[4-(2,2-dimethylpropyl)piperazin-1-yl]ethyl]azetidin-3-yl]methoxy]-4,4-dimethylpentan-3-one is sourced from PubChem (CID 153437026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).