4-[[3-[2-(benzimidazol-1-yl)ethoxy]-4-methoxyphenyl]methyl]morpholine;formic acid

C22H27N3O5 — CID 172896679

IUPAC4-[[3-[2-(benzimidazol-1-yl)ethoxy]-4-methoxyphenyl]methyl]morpholine;formic acid
SMILESCOc1ccc(CN2CCOCC2)cc1OCCn1cnc2ccccc21.O=CO
InChIInChI=1S/C21H25N3O3.CH2O2/c1-25-20-7-6-17(15-23-8-11-26-12-9-23)14-21(20)27-13-10-24-16-22-18-4-2-3-5-19(18)24;2-1-3/h2-7,14,16H,8-13,15H2,1H3;1H,(H,2,3)
InChIKeyOQDVXPFZYVWBKH-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.66
Rot. Bonds7

About 4-[[3-[2-(benzimidazol-1-yl)ethoxy]-4-methoxyphenyl]methyl]morpholine;formic acid

4-[[3-[2-(benzimidazol-1-yl)ethoxy]-4-methoxyphenyl]methyl]morpholine;formic acid (PubChem CID 172896679) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 4-[[3-[2-(benzimidazol-1-yl)ethoxy]-4-methoxyphenyl]methyl]morpholine;formic acid.

Molecular Properties

Compound Name4-[[3-[2-(benzimidazol-1-yl)ethoxy]-4-methoxyphenyl]methyl]morpholine;formic acid
PubChem CID172896679
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name4-[[3-[2-(benzimidazol-1-yl)ethoxy]-4-methoxyphenyl]methyl]morpholine;formic acid
SMILESCOc1ccc(CN2CCOCC2)cc1OCCn1cnc2ccccc21.O=CO
InChIInChI=1S/C21H25N3O3.CH2O2/c1-25-20-7-6-17(15-23-8-11-26-12-9-23)14-21(20)27-13-10-24-16-22-18-4-2-3-5-19(18)24;2-1-3/h2-7,14,16H,8-13,15H2,1H3;1H,(H,2,3)
InChIKeyOQDVXPFZYVWBKH-UHFFFAOYSA-N
XLogP2.66
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-(2-morpholin-4-ylethoxy)benzaldehyde
CID 3251033
4-[[4-[2-[2-(benzimidazol-1-yl)ethoxy]ethyl]piperazin-1-yl]methyl]phenol
CID 139918365
2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]ethanamine
CID 22687397
2-methoxy-5-(morpholin-4-ylmethyl)benzoic acid
CID 46785387
4-[(4-chloro-3-fluorophenyl)methyl]morpholine;1-methylbenzimidazole
CID 178060103
1-methylbenzimidazole;4-[(3,4,5-trifluorophenyl)methyl]morpholine
CID 178060135
4-[2-[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]ethyl]morpholine
CID 170863583
1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]benzimidazole
CID 135098174
methyl 2-methoxy-4-(morpholin-4-ylmethyl)benzoate
CID 66876950
4-[(4-fluoro-3-methoxyphenyl)methyl]morpholine
CID 71190630
2-(4-methoxybutoxy)-4-(morpholin-4-ylmethyl)benzamide
CID 140972491
2-(3,4-dimethoxyphenyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
CID 55815087

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(benzimidazol-1-yl)ethoxy]-4-methoxyphenyl]methyl]morpholine;formic acid?
The IUPAC name of 4-[[3-[2-(benzimidazol-1-yl)ethoxy]-4-methoxyphenyl]methyl]morpholine;formic acid (CID 172896679) is 4-[[3-[2-(benzimidazol-1-yl)ethoxy]-4-methoxyphenyl]methyl]morpholine;formic acid.
What is the SMILES notation for 4-[[3-[2-(benzimidazol-1-yl)ethoxy]-4-methoxyphenyl]methyl]morpholine;formic acid?
The canonical SMILES for 4-[[3-[2-(benzimidazol-1-yl)ethoxy]-4-methoxyphenyl]methyl]morpholine;formic acid is COc1ccc(CN2CCOCC2)cc1OCCn1cnc2ccccc21.O=CO.
What is the InChIKey of 4-[[3-[2-(benzimidazol-1-yl)ethoxy]-4-methoxyphenyl]methyl]morpholine;formic acid?
The InChIKey is OQDVXPFZYVWBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3.CH2O2/c1-25-20-7-6-17(15-23-8-11-26-12-9-23)14-21(20)27-13-10-24-16-22-18-4-2-3-5-19(18)24;2-1-3/h2-7,14,16H,8-13,15H2,1H3;1H,(H,2,3).
What are the key properties of 4-[[3-[2-(benzimidazol-1-yl)ethoxy]-4-methoxyphenyl]methyl]morpholine;formic acid?
4-[[3-[2-(benzimidazol-1-yl)ethoxy]-4-methoxyphenyl]methyl]morpholine;formic acid has a molecular weight of 413.47 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-(benzimidazol-1-yl)ethoxy]-4-methoxyphenyl]methyl]morpholine;formic acid is sourced from PubChem (CID 172896679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).