3-[3-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one

C22H28N4O5 — CID 3864611

IUPAC3-[3-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
SMILESCOCCOCn1ccnc1C1CCN(C(=O)CCn2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C22H28N4O5/c1-29-14-15-30-16-25-13-9-23-21(25)17-6-10-24(11-7-17)20(27)8-12-26-18-4-2-3-5-19(18)31-22(26)28/h2-5,9,13,17H,6-8,10-12,14-16H2,1H3
InChIKeyKMKPEKLCBWZBEG-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.21
Rot. Bonds9

About 3-[3-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one

3-[3-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one (PubChem CID 3864611) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-[3-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[3-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
PubChem CID3864611
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name3-[3-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
SMILESCOCCOCn1ccnc1C1CCN(C(=O)CCn2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C22H28N4O5/c1-29-14-15-30-16-25-13-9-23-21(25)17-6-10-24(11-7-17)20(27)8-12-26-18-4-2-3-5-19(18)31-22(26)28/h2-5,9,13,17H,6-8,10-12,14-16H2,1H3
InChIKeyKMKPEKLCBWZBEG-UHFFFAOYSA-N
XLogP2.21
TPSA91.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 3792150
3-[3-oxo-3-[4-[1-[(2-oxo-1,3-benzothiazol-3-yl)methyl]imidazol-2-yl]piperidin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 3309914
4-[2-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 4997518
1-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-2-(2-phenylethenylsulfonyl)ethanone
CID 3712587
1-[4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one
CID 72919738
3-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 33119201
(3,6-dichloro-2-pyridinyl)-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 3856154
3-[3-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 3683349
3-[3-[4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 3860324
3-[3-oxo-3-[4-(oxolane-2-carbonyl)piperazin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 55379515
3-[3-oxo-3-[2-(pyrimidin-2-yloxymethyl)morpholin-4-yl]propyl]-1,3-benzoxazol-2-one
CID 74225543
[4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 72932343

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[3-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one (CID 3864611) is 3-[3-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[3-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[3-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one is COCCOCn1ccnc1C1CCN(C(=O)CCn2c(=O)oc3ccccc32)CC1.
What is the InChIKey of 3-[3-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one?
The InChIKey is KMKPEKLCBWZBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-29-14-15-30-16-25-13-9-23-21(25)17-6-10-24(11-7-17)20(27)8-12-26-18-4-2-3-5-19(18)31-22(26)28/h2-5,9,13,17H,6-8,10-12,14-16H2,1H3.
What are the key properties of 3-[3-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one?
3-[3-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one has a molecular weight of 428.49 g/mol, XLogP of 2.21, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 3864611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).