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

C27H35N3O3 — CID 18885473

IUPAC4-[3-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]propyl]morpholine
SMILESC/C=C/c1ccc(OCCCn2c(CCCN3CCOCC3)nc3ccccc32)c(OC)c1
InChIInChI=1S/C27H35N3O3/c1-3-8-22-12-13-25(26(21-22)31-2)33-18-7-15-30-24-10-5-4-9-23(24)28-27(30)11-6-14-29-16-19-32-20-17-29/h3-5,8-10,12-13,21H,6-7,11,14-20H2,1-2H3/b8-3+
InChIKeyBGZRZMVHTZTIOT-FPYGCLRLSA-N
MW449.60 g/mol
LogP4.81
Rot. Bonds11

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

4-[3-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]propyl]morpholine (PubChem CID 18885473) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 4-[3-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]propyl]morpholine
PubChem CID18885473
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name4-[3-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]propyl]morpholine
SMILESC/C=C/c1ccc(OCCCn2c(CCCN3CCOCC3)nc3ccccc32)c(OC)c1
InChIInChI=1S/C27H35N3O3/c1-3-8-22-12-13-25(26(21-22)31-2)33-18-7-15-30-24-10-5-4-9-23(24)28-27(30)11-6-14-29-16-19-32-20-17-29/h3-5,8-10,12-13,21H,6-7,11,14-20H2,1-2H3/b8-3+
InChIKeyBGZRZMVHTZTIOT-FPYGCLRLSA-N
XLogP4.81
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.81
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-[[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]methyl]morpholine
CID 50744797
1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(2-phenylethyl)benzimidazole
CID 16999516
N-[3-[1-[2-(2-methoxy-4-prop-1-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]formamide
CID 2988717
N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]acetamide
CID 16987925
4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethyl]morpholine
CID 58923296
3,4-dimethoxy-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16976902
2-cyclopropyl-1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazole
CID 16996695
3,4-dimethoxy-N-[5-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pentyl]benzamide
CID 16990974
4-chloro-N-[3-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]propyl]benzamide
CID 16984635
N-[2-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide
CID 16975412
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]propyl]morpholine?
The IUPAC name of 4-[3-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]propyl]morpholine (CID 18885473) is 4-[3-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]propyl]morpholine.
What is the SMILES notation for 4-[3-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]propyl]morpholine?
The canonical SMILES for 4-[3-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]propyl]morpholine is C/C=C/c1ccc(OCCCn2c(CCCN3CCOCC3)nc3ccccc32)c(OC)c1.
What is the InChIKey of 4-[3-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]propyl]morpholine?
The InChIKey is BGZRZMVHTZTIOT-FPYGCLRLSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-3-8-22-12-13-25(26(21-22)31-2)33-18-7-15-30-24-10-5-4-9-23(24)28-27(30)11-6-14-29-16-19-32-20-17-29/h3-5,8-10,12-13,21H,6-7,11,14-20H2,1-2H3/b8-3+.
What are the key properties of 4-[3-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]propyl]morpholine?
4-[3-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]propyl]morpholine has a molecular weight of 449.60 g/mol, XLogP of 4.81, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]propyl]morpholine is sourced from PubChem (CID 18885473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).