4-[2-[4-[1-(1,5-dimethylpyrazol-4-yl)imidazol-2-yl]phenoxy]ethyl]morpholine;formic acid

C21H27N5O4 — CID 154884393

IUPAC4-[2-[4-[1-(1,5-dimethylpyrazol-4-yl)imidazol-2-yl]phenoxy]ethyl]morpholine;formic acid
SMILESCc1c(-n2ccnc2-c2ccc(OCCN3CCOCC3)cc2)cnn1C.O=CO
InChIInChI=1S/C20H25N5O2.CH2O2/c1-16-19(15-22-23(16)2)25-8-7-21-20(25)17-3-5-18(6-4-17)27-14-11-24-9-12-26-13-10-24;2-1-3/h3-8,15H,9-14H2,1-2H3;1H,(H,2,3)
InChIKeyHGFJNUGSOMQIHY-UHFFFAOYSA-N
MW413.48 g/mol
LogP1.99
Rot. Bonds6

About 4-[2-[4-[1-(1,5-dimethylpyrazol-4-yl)imidazol-2-yl]phenoxy]ethyl]morpholine;formic acid

4-[2-[4-[1-(1,5-dimethylpyrazol-4-yl)imidazol-2-yl]phenoxy]ethyl]morpholine;formic acid (PubChem CID 154884393) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is 4-[2-[4-[1-(1,5-dimethylpyrazol-4-yl)imidazol-2-yl]phenoxy]ethyl]morpholine;formic acid.

Molecular Properties

Compound Name4-[2-[4-[1-(1,5-dimethylpyrazol-4-yl)imidazol-2-yl]phenoxy]ethyl]morpholine;formic acid
PubChem CID154884393
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name4-[2-[4-[1-(1,5-dimethylpyrazol-4-yl)imidazol-2-yl]phenoxy]ethyl]morpholine;formic acid
SMILESCc1c(-n2ccnc2-c2ccc(OCCN3CCOCC3)cc2)cnn1C.O=CO
InChIInChI=1S/C20H25N5O2.CH2O2/c1-16-19(15-22-23(16)2)25-8-7-21-20(25)17-3-5-18(6-4-17)27-14-11-24-9-12-26-13-10-24;2-1-3/h3-8,15H,9-14H2,1-2H3;1H,(H,2,3)
InChIKeyHGFJNUGSOMQIHY-UHFFFAOYSA-N
XLogP1.99
TPSA94.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methane;4-[2-(4-methylphenoxy)ethyl]morpholine
CID 162149342
4-[2-(4-methylphenoxy)ethyl]morpholine;oxalic acid
CID 44827969
4-(2-morpholin-4-ylethoxy)benzaldehyde;hydrochloride
CID 23117912
4-[2-[4-(6-ethyl-3-pyridinyl)phenoxy]ethyl]morpholine
CID 59845977
[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 110638166
4-[2-[4-(3-fluoro-4-methylphenyl)phenoxy]ethyl]morpholine
CID 123641546
(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-en-1-one
CID 19567216
formic acid;4-[3-[4-(4-methoxyphenyl)-5-(1-methylimidazol-2-yl)imidazol-1-yl]butyl]morpholine
CID 171713031
4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]ethyl]morpholine
CID 82248212
formic acid;4-[2-[6-(3-methylsulfonylphenyl)naphthalen-2-yl]oxyethyl]morpholine
CID 172911293
4-(2-morpholin-4-ylethoxy)benzamide
CID 35813066
1-[4-(2-morpholin-4-ylethoxy)phenyl]ethanol
CID 43503698

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[1-(1,5-dimethylpyrazol-4-yl)imidazol-2-yl]phenoxy]ethyl]morpholine;formic acid?
The IUPAC name of 4-[2-[4-[1-(1,5-dimethylpyrazol-4-yl)imidazol-2-yl]phenoxy]ethyl]morpholine;formic acid (CID 154884393) is 4-[2-[4-[1-(1,5-dimethylpyrazol-4-yl)imidazol-2-yl]phenoxy]ethyl]morpholine;formic acid.
What is the SMILES notation for 4-[2-[4-[1-(1,5-dimethylpyrazol-4-yl)imidazol-2-yl]phenoxy]ethyl]morpholine;formic acid?
The canonical SMILES for 4-[2-[4-[1-(1,5-dimethylpyrazol-4-yl)imidazol-2-yl]phenoxy]ethyl]morpholine;formic acid is Cc1c(-n2ccnc2-c2ccc(OCCN3CCOCC3)cc2)cnn1C.O=CO.
What is the InChIKey of 4-[2-[4-[1-(1,5-dimethylpyrazol-4-yl)imidazol-2-yl]phenoxy]ethyl]morpholine;formic acid?
The InChIKey is HGFJNUGSOMQIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2.CH2O2/c1-16-19(15-22-23(16)2)25-8-7-21-20(25)17-3-5-18(6-4-17)27-14-11-24-9-12-26-13-10-24;2-1-3/h3-8,15H,9-14H2,1-2H3;1H,(H,2,3).
What are the key properties of 4-[2-[4-[1-(1,5-dimethylpyrazol-4-yl)imidazol-2-yl]phenoxy]ethyl]morpholine;formic acid?
4-[2-[4-[1-(1,5-dimethylpyrazol-4-yl)imidazol-2-yl]phenoxy]ethyl]morpholine;formic acid has a molecular weight of 413.48 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[1-(1,5-dimethylpyrazol-4-yl)imidazol-2-yl]phenoxy]ethyl]morpholine;formic acid is sourced from PubChem (CID 154884393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).