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

C27H28FN3O4 — CID 11340536

IUPAC1-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(3-methoxypropyl)benzimidazole-5-carboxamide
SMILESCOCCCNC(=O)c1ccc2c(c1)ncn2-c1cccc(OCCCOc2ccc(F)cc2)c1
InChIInChI=1S/C27H28FN3O4/c1-33-14-3-13-29-27(32)20-7-12-26-25(17-20)30-19-31(26)22-5-2-6-24(18-22)35-16-4-15-34-23-10-8-21(28)9-11-23/h2,5-12,17-19H,3-4,13-16H2,1H3,(H,29,32)
InChIKeyRCOMKDIZHMUAFR-UHFFFAOYSA-N
MW477.54 g/mol
LogP4.78
Rot. Bonds12

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

1-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(3-methoxypropyl)benzimidazole-5-carboxamide (PubChem CID 11340536) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is 1-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(3-methoxypropyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(3-methoxypropyl)benzimidazole-5-carboxamide
PubChem CID11340536
Molecular FormulaC27H28FN3O4
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC Name1-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(3-methoxypropyl)benzimidazole-5-carboxamide
SMILESCOCCCNC(=O)c1ccc2c(c1)ncn2-c1cccc(OCCCOc2ccc(F)cc2)c1
InChIInChI=1S/C27H28FN3O4/c1-33-14-3-13-29-27(32)20-7-12-26-25(17-20)30-19-31(26)22-5-2-6-24(18-22)35-16-4-15-34-23-10-8-21(28)9-11-23/h2,5-12,17-19H,3-4,13-16H2,1H3,(H,29,32)
InChIKeyRCOMKDIZHMUAFR-UHFFFAOYSA-N
XLogP4.78
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluorophenyl)-N-propylbenzimidazole-5-carboxamide
CID 3447663
1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide
CID 67011702
3-(3-methoxyphenyl)-N-(3-methoxypropyl)imidazo[4,5-b]pyridine-6-carboxamide
CID 11198589
1-(3-methylphenyl)-N-octylbenzimidazole-5-carboxamide
CID 3614186
1-[4-[3-(4-methoxyphenoxy)propoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 67012284
1-(3-methylphenyl)-N-propylbenzimidazole-5-carboxamide
CID 3279711
1-(5-chloro-2-methoxyphenyl)-N-(3-methoxypropyl)benzimidazole-5-carboxamide
CID 4288193
1-[3-(3-phenylpropoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 11259761
N-[3-(4-fluorophenoxy)propyl]-4-(methoxymethyl)benzamide
CID 60601538
3-(3-methoxypropoxy)-N-[2-(methylamino)ethyl]benzamide;hydrochloride
CID 119500932
1-phenyl-N-[(4-phenylmethoxyphenyl)methyl]benzimidazole-5-carboxamide
CID 121080191
1-(3,4-difluorophenyl)-N-(2,2-dimethoxyethyl)benzimidazole-5-carboxamide
CID 3448788

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(3-methoxypropyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(3-methoxypropyl)benzimidazole-5-carboxamide (CID 11340536) is 1-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(3-methoxypropyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(3-methoxypropyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(3-methoxypropyl)benzimidazole-5-carboxamide is COCCCNC(=O)c1ccc2c(c1)ncn2-c1cccc(OCCCOc2ccc(F)cc2)c1.
What is the InChIKey of 1-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(3-methoxypropyl)benzimidazole-5-carboxamide?
The InChIKey is RCOMKDIZHMUAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O4/c1-33-14-3-13-29-27(32)20-7-12-26-25(17-20)30-19-31(26)22-5-2-6-24(18-22)35-16-4-15-34-23-10-8-21(28)9-11-23/h2,5-12,17-19H,3-4,13-16H2,1H3,(H,29,32).
What are the key properties of 1-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(3-methoxypropyl)benzimidazole-5-carboxamide?
1-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(3-methoxypropyl)benzimidazole-5-carboxamide has a molecular weight of 477.54 g/mol, XLogP of 4.78, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(3-methoxypropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 11340536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).