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

C30H33FN4O4 — CID 91447350

IUPAC1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(3-morpholin-3-ylpropyl)benzimidazole-5-carboxamide
SMILESO=C(NCCCC1COCCN1)c1ccc2c(c1)ncn2-c1ccc(OCCCOc2ccc(F)cc2)cc1
InChIInChI=1S/C30H33FN4O4/c31-23-5-9-26(10-6-23)38-16-2-17-39-27-11-7-25(8-12-27)35-21-34-28-19-22(4-13-29(28)35)30(36)33-14-1-3-24-20-37-18-15-32-24/h4-13,19,21,24,32H,1-3,14-18,20H2,(H,33,36)
InChIKeyNTVNKOJFSUBGIU-UHFFFAOYSA-N
MW532.62 g/mol
LogP4.51
Rot. Bonds12

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

1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(3-morpholin-3-ylpropyl)benzimidazole-5-carboxamide (PubChem CID 91447350) has the molecular formula C30H33FN4O4 and a molecular weight of 532.62 g/mol. Its IUPAC name is 1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(3-morpholin-3-ylpropyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(3-morpholin-3-ylpropyl)benzimidazole-5-carboxamide
PubChem CID91447350
Molecular FormulaC30H33FN4O4
Molecular Weight532.62 g/mol
Exact Mass532.25
IUPAC Name1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(3-morpholin-3-ylpropyl)benzimidazole-5-carboxamide
SMILESO=C(NCCCC1COCCN1)c1ccc2c(c1)ncn2-c1ccc(OCCCOc2ccc(F)cc2)cc1
InChIInChI=1S/C30H33FN4O4/c31-23-5-9-26(10-6-23)38-16-2-17-39-27-11-7-25(8-12-27)35-21-34-28-19-22(4-13-29(28)35)30(36)33-14-1-3-24-20-37-18-15-32-24/h4-13,19,21,24,32H,1-3,14-18,20H2,(H,33,36)
InChIKeyNTVNKOJFSUBGIU-UHFFFAOYSA-N
XLogP4.51
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 54.51
H-Bond Donors ≤ 52
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-(3-morpholin-3-ylpropyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(3-morpholin-3-ylpropyl)benzimidazole-5-carboxamide (CID 91447350) is 1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(3-morpholin-3-ylpropyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(3-morpholin-3-ylpropyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(3-morpholin-3-ylpropyl)benzimidazole-5-carboxamide is O=C(NCCCC1COCCN1)c1ccc2c(c1)ncn2-c1ccc(OCCCOc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(3-morpholin-3-ylpropyl)benzimidazole-5-carboxamide?
The InChIKey is NTVNKOJFSUBGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O4/c31-23-5-9-26(10-6-23)38-16-2-17-39-27-11-7-25(8-12-27)35-21-34-28-19-22(4-13-29(28)35)30(36)33-14-1-3-24-20-37-18-15-32-24/h4-13,19,21,24,32H,1-3,14-18,20H2,(H,33,36).
What are the key properties of 1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(3-morpholin-3-ylpropyl)benzimidazole-5-carboxamide?
1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(3-morpholin-3-ylpropyl)benzimidazole-5-carboxamide has a molecular weight of 532.62 g/mol, XLogP of 4.51, 12 rotatable bonds, 2 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-(3-morpholin-3-ylpropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 91447350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).