1-[3-[4-(azetidin-1-ylmethyl)phenoxy]propyl]imidazole

C16H21N3O — CID 77085814

IUPAC1-[3-[4-(azetidin-1-ylmethyl)phenoxy]propyl]imidazole
SMILESc1cn(CCCOc2ccc(CN3CCC3)cc2)cn1
InChIInChI=1S/C16H21N3O/c1-8-18(9-1)13-15-3-5-16(6-4-15)20-12-2-10-19-11-7-17-14-19/h3-7,11,14H,1-2,8-10,12-13H2
InChIKeyOLEIOCKFTYWEQZ-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.56
Rot. Bonds7

About 1-[3-[4-(azetidin-1-ylmethyl)phenoxy]propyl]imidazole

1-[3-[4-(azetidin-1-ylmethyl)phenoxy]propyl]imidazole (PubChem CID 77085814) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-[3-[4-(azetidin-1-ylmethyl)phenoxy]propyl]imidazole.

Molecular Properties

Compound Name1-[3-[4-(azetidin-1-ylmethyl)phenoxy]propyl]imidazole
PubChem CID77085814
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name1-[3-[4-(azetidin-1-ylmethyl)phenoxy]propyl]imidazole
SMILESc1cn(CCCOc2ccc(CN3CCC3)cc2)cn1
InChIInChI=1S/C16H21N3O/c1-8-18(9-1)13-15-3-5-16(6-4-15)20-12-2-10-19-11-7-17-14-19/h3-7,11,14H,1-2,8-10,12-13H2
InChIKeyOLEIOCKFTYWEQZ-UHFFFAOYSA-N
XLogP2.56
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[1-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]azetidin-3-yl]-2-methylpiperidine
CID 95714151
2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethanol
CID 104601036
4-[1-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]piperidin-3-yl]pyrimidine
CID 77079143
1-[4-(4-chlorophenoxy)butyl]imidazole
CID 2843495
1-[2-[4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]phenoxy]ethyl]imidazole
CID 99926038
1-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(1H-pyrazol-5-yl)piperidine
CID 77086562
1-[4-(3-imidazol-1-ylpropoxy)phenyl]propan-2-one
CID 115495270
1-[4-(4-fluorophenoxy)butyl]imidazole
CID 31196577
1-[2-(4-ethylphenoxy)ethyl]imidazole
CID 867238
3-[(2S)-1-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
CID 99931870
(4R)-1-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methoxy-4-[(4-methylphenoxy)methyl]azepane
CID 129459919
1-[5-(4-fluorophenoxy)pentyl]imidazole
CID 2851826

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(azetidin-1-ylmethyl)phenoxy]propyl]imidazole?
The IUPAC name of 1-[3-[4-(azetidin-1-ylmethyl)phenoxy]propyl]imidazole (CID 77085814) is 1-[3-[4-(azetidin-1-ylmethyl)phenoxy]propyl]imidazole.
What is the SMILES notation for 1-[3-[4-(azetidin-1-ylmethyl)phenoxy]propyl]imidazole?
The canonical SMILES for 1-[3-[4-(azetidin-1-ylmethyl)phenoxy]propyl]imidazole is c1cn(CCCOc2ccc(CN3CCC3)cc2)cn1.
What is the InChIKey of 1-[3-[4-(azetidin-1-ylmethyl)phenoxy]propyl]imidazole?
The InChIKey is OLEIOCKFTYWEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-8-18(9-1)13-15-3-5-16(6-4-15)20-12-2-10-19-11-7-17-14-19/h3-7,11,14H,1-2,8-10,12-13H2.
What are the key properties of 1-[3-[4-(azetidin-1-ylmethyl)phenoxy]propyl]imidazole?
1-[3-[4-(azetidin-1-ylmethyl)phenoxy]propyl]imidazole has a molecular weight of 271.36 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(azetidin-1-ylmethyl)phenoxy]propyl]imidazole is sourced from PubChem (CID 77085814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).