4-[2-[5-[(E)-2-aminooxy-4-methylhex-2-en-3-yl]-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]-2-chlorophenol

C29H39ClN4O3 — CID 166688870

IUPAC4-[2-[5-[(E)-2-aminooxy-4-methylhex-2-en-3-yl]-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]-2-chlorophenol
SMILESCCC(C)/C(=C(/C)ON)c1ccc2c(c1)nc(CCc1ccc(O)c(Cl)c1)n2C[C@H](C)N1CCOCC1
InChIInChI=1S/C29H39ClN4O3/c1-5-19(2)29(21(4)37-31)23-8-9-26-25(17-23)32-28(11-7-22-6-10-27(35)24(30)16-22)34(26)18-20(3)33-12-14-36-15-13-33/h6,8-10,16-17,19-20,35H,5,7,11-15,18,31H2,1-4H3/b29-21+/t19?,20-/m0/s1
InChIKeyODXDKJVNCMSBNW-MVCXWVENSA-N
MW527.11 g/mol
LogP5.57
Rot. Bonds10

About 4-[2-[5-[(E)-2-aminooxy-4-methylhex-2-en-3-yl]-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]-2-chlorophenol

4-[2-[5-[(E)-2-aminooxy-4-methylhex-2-en-3-yl]-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]-2-chlorophenol (PubChem CID 166688870) has the molecular formula C29H39ClN4O3 and a molecular weight of 527.11 g/mol. Its IUPAC name is 4-[2-[5-[(E)-2-aminooxy-4-methylhex-2-en-3-yl]-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]-2-chlorophenol.

Molecular Properties

Compound Name4-[2-[5-[(E)-2-aminooxy-4-methylhex-2-en-3-yl]-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]-2-chlorophenol
PubChem CID166688870
Molecular FormulaC29H39ClN4O3
Molecular Weight527.11 g/mol
Exact Mass526.27
IUPAC Name4-[2-[5-[(E)-2-aminooxy-4-methylhex-2-en-3-yl]-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]-2-chlorophenol
SMILESCCC(C)/C(=C(/C)ON)c1ccc2c(c1)nc(CCc1ccc(O)c(Cl)c1)n2C[C@H](C)N1CCOCC1
InChIInChI=1S/C29H39ClN4O3/c1-5-19(2)29(21(4)37-31)23-8-9-26-25(17-23)32-28(11-7-22-6-10-27(35)24(30)16-22)34(26)18-20(3)33-12-14-36-15-13-33/h6,8-10,16-17,19-20,35H,5,7,11-15,18,31H2,1-4H3/b29-21+/t19?,20-/m0/s1
InChIKeyODXDKJVNCMSBNW-MVCXWVENSA-N
XLogP5.57
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.11
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[(E)-2-aminooxy-4-methylhex-2-en-3-yl]-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]-2-chlorophenol?
The IUPAC name of 4-[2-[5-[(E)-2-aminooxy-4-methylhex-2-en-3-yl]-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]-2-chlorophenol (CID 166688870) is 4-[2-[5-[(E)-2-aminooxy-4-methylhex-2-en-3-yl]-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]-2-chlorophenol.
What is the SMILES notation for 4-[2-[5-[(E)-2-aminooxy-4-methylhex-2-en-3-yl]-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]-2-chlorophenol?
The canonical SMILES for 4-[2-[5-[(E)-2-aminooxy-4-methylhex-2-en-3-yl]-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]-2-chlorophenol is CCC(C)/C(=C(/C)ON)c1ccc2c(c1)nc(CCc1ccc(O)c(Cl)c1)n2C[C@H](C)N1CCOCC1.
What is the InChIKey of 4-[2-[5-[(E)-2-aminooxy-4-methylhex-2-en-3-yl]-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]-2-chlorophenol?
The InChIKey is ODXDKJVNCMSBNW-MVCXWVENSA-N. The full InChI is InChI=1S/C29H39ClN4O3/c1-5-19(2)29(21(4)37-31)23-8-9-26-25(17-23)32-28(11-7-22-6-10-27(35)24(30)16-22)34(26)18-20(3)33-12-14-36-15-13-33/h6,8-10,16-17,19-20,35H,5,7,11-15,18,31H2,1-4H3/b29-21+/t19?,20-/m0/s1.
What are the key properties of 4-[2-[5-[(E)-2-aminooxy-4-methylhex-2-en-3-yl]-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]-2-chlorophenol?
4-[2-[5-[(E)-2-aminooxy-4-methylhex-2-en-3-yl]-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]-2-chlorophenol has a molecular weight of 527.11 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[(E)-2-aminooxy-4-methylhex-2-en-3-yl]-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]-2-chlorophenol is sourced from PubChem (CID 166688870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).