4-[[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]methyl]morpholine

C25H31N3O3 — CID 50744797

IUPAC4-[[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]methyl]morpholine
SMILESC/C=C/c1ccc(OCCCn2c(CN3CCOCC3)nc3ccccc32)c(OC)c1
InChIInChI=1S/C25H31N3O3/c1-3-7-20-10-11-23(24(18-20)29-2)31-15-6-12-28-22-9-5-4-8-21(22)26-25(28)19-27-13-16-30-17-14-27/h3-5,7-11,18H,6,12-17,19H2,1-2H3/b7-3+
InChIKeyRBEOQSREJRTHRY-XVNBXDOJSA-N
MW421.54 g/mol
LogP4.38
Rot. Bonds9

About 4-[[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]methyl]morpholine

4-[[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]methyl]morpholine (PubChem CID 50744797) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 4-[[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]methyl]morpholine
PubChem CID50744797
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name4-[[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]methyl]morpholine
SMILESC/C=C/c1ccc(OCCCn2c(CN3CCOCC3)nc3ccccc32)c(OC)c1
InChIInChI=1S/C25H31N3O3/c1-3-7-20-10-11-23(24(18-20)29-2)31-15-6-12-28-22-9-5-4-8-21(22)26-25(28)19-27-13-16-30-17-14-27/h3-5,7-11,18H,6,12-17,19H2,1-2H3/b7-3+
InChIKeyRBEOQSREJRTHRY-XVNBXDOJSA-N
XLogP4.38
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]propyl]morpholine
CID 18885473
1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(2-phenylethyl)benzimidazole
CID 16999516
2-cyclopropyl-1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazole
CID 16996695
1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(naphthalen-2-yloxymethyl)benzimidazole
CID 16999294
N-[[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]methyl]acetamide
CID 17005991
4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethyl]morpholine
CID 58923296
2-(furan-2-yl)-1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazole
CID 17000188
2-[(4-chlorophenyl)methyl]-1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazole
CID 16995848
1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-[(4-phenylphenyl)methyl]benzimidazole
CID 16987459
4-[[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]morpholine
CID 18885145
3,4-dimethoxy-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16976902
N-[3-[1-[2-(2-methoxy-4-prop-1-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]formamide
CID 2988717

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]methyl]morpholine?
The IUPAC name of 4-[[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]methyl]morpholine (CID 50744797) is 4-[[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]methyl]morpholine.
What is the SMILES notation for 4-[[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]methyl]morpholine?
The canonical SMILES for 4-[[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]methyl]morpholine is C/C=C/c1ccc(OCCCn2c(CN3CCOCC3)nc3ccccc32)c(OC)c1.
What is the InChIKey of 4-[[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]methyl]morpholine?
The InChIKey is RBEOQSREJRTHRY-XVNBXDOJSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-3-7-20-10-11-23(24(18-20)29-2)31-15-6-12-28-22-9-5-4-8-21(22)26-25(28)19-27-13-16-30-17-14-27/h3-5,7-11,18H,6,12-17,19H2,1-2H3/b7-3+.
What are the key properties of 4-[[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]methyl]morpholine?
4-[[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]methyl]morpholine has a molecular weight of 421.54 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]methyl]morpholine is sourced from PubChem (CID 50744797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).