1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide

C29H31FN4O4 — CID 67011702

IUPAC1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide
SMILESO=C(NCCN1CCOCC1)c1ccc2c(c1)ncn2-c1ccc(OCCCOc2ccc(F)cc2)cc1
InChIInChI=1S/C29H31FN4O4/c30-23-3-7-25(8-4-23)37-16-1-17-38-26-9-5-24(6-10-26)34-21-32-27-20-22(2-11-28(27)34)29(35)31-12-13-33-14-18-36-19-15-33/h2-11,20-21H,1,12-19H2,(H,31,35)
InChIKeyLYMDXSBMLYWTCS-UHFFFAOYSA-N
MW518.59 g/mol
LogP4.07
Rot. Bonds11

About 1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide

1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide (PubChem CID 67011702) has the molecular formula C29H31FN4O4 and a molecular weight of 518.59 g/mol. Its IUPAC name is 1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide
PubChem CID67011702
Molecular FormulaC29H31FN4O4
Molecular Weight518.59 g/mol
Exact Mass518.23
IUPAC Name1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide
SMILESO=C(NCCN1CCOCC1)c1ccc2c(c1)ncn2-c1ccc(OCCCOc2ccc(F)cc2)cc1
InChIInChI=1S/C29H31FN4O4/c30-23-3-7-25(8-4-23)37-16-1-17-38-26-9-5-24(6-10-26)34-21-32-27-20-22(2-11-28(27)34)29(35)31-12-13-33-14-18-36-19-15-33/h2-11,20-21H,1,12-19H2,(H,31,35)
InChIKeyLYMDXSBMLYWTCS-UHFFFAOYSA-N
XLogP4.07
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide (CID 67011702) is 1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide is O=C(NCCN1CCOCC1)c1ccc2c(c1)ncn2-c1ccc(OCCCOc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide?
The InChIKey is LYMDXSBMLYWTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O4/c30-23-3-7-25(8-4-23)37-16-1-17-38-26-9-5-24(6-10-26)34-21-32-27-20-22(2-11-28(27)34)29(35)31-12-13-33-14-18-36-19-15-33/h2-11,20-21H,1,12-19H2,(H,31,35).
What are the key properties of 1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide?
1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide has a molecular weight of 518.59 g/mol, XLogP of 4.07, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 67011702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).