[5-[1-(4-aminobutyl)-6-chlorobenzimidazol-2-yl]furan-2-yl]phosphonic acid

C15H17ClN3O4P — CID 22459906

IUPAC[5-[1-(4-aminobutyl)-6-chlorobenzimidazol-2-yl]furan-2-yl]phosphonic acid
SMILESNCCCCn1c(-c2ccc(P(=O)(O)O)o2)nc2ccc(Cl)cc21
InChIInChI=1S/C15H17ClN3O4P/c16-10-3-4-11-12(9-10)19(8-2-1-7-17)15(18-11)13-5-6-14(23-13)24(20,21)22/h3-6,9H,1-2,7-8,17H2,(H2,20,21,22)
InChIKeyJYVJDEMZXPAPRS-UHFFFAOYSA-N
MW369.75 g/mol
LogP2.49
Rot. Bonds6

About [5-[1-(4-aminobutyl)-6-chlorobenzimidazol-2-yl]furan-2-yl]phosphonic acid

[5-[1-(4-aminobutyl)-6-chlorobenzimidazol-2-yl]furan-2-yl]phosphonic acid (PubChem CID 22459906) has the molecular formula C15H17ClN3O4P and a molecular weight of 369.75 g/mol. Its IUPAC name is [5-[1-(4-aminobutyl)-6-chlorobenzimidazol-2-yl]furan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[5-[1-(4-aminobutyl)-6-chlorobenzimidazol-2-yl]furan-2-yl]phosphonic acid
PubChem CID22459906
Molecular FormulaC15H17ClN3O4P
Molecular Weight369.75 g/mol
Exact Mass369.06
IUPAC Name[5-[1-(4-aminobutyl)-6-chlorobenzimidazol-2-yl]furan-2-yl]phosphonic acid
SMILESNCCCCn1c(-c2ccc(P(=O)(O)O)o2)nc2ccc(Cl)cc21
InChIInChI=1S/C15H17ClN3O4P/c16-10-3-4-11-12(9-10)19(8-2-1-7-17)15(18-11)13-5-6-14(23-13)24(20,21)22/h3-6,9H,1-2,7-8,17H2,(H2,20,21,22)
InChIKeyJYVJDEMZXPAPRS-UHFFFAOYSA-N
XLogP2.49
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.75
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-[5,6-dichloro-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid
CID 22459930
[5-[1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid
CID 22459964
3-[6-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]propan-1-amine
CID 46308643
2-[6-chloro-2-(4-chlorophenyl)benzimidazol-1-yl]ethanol
CID 10638406
[5-[4-amino-5-chloro-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid
CID 44627038
3-[2-(2-aminoethyl)-6-chlorobenzimidazol-1-yl]propan-1-ol
CID 46308504
2-[6-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]ethanamine
CID 46308639
6-chloro-1-dodecyl-2-methylbenzimidazole
CID 139664986
3-[6-chloro-2-(3-methylphenyl)benzimidazol-1-yl]propan-1-ol
CID 46308458
2-(2-amino-6-chlorobenzimidazol-1-yl)acetic acid
CID 84735746
N-[1-(3-aminopropyl)indol-5-yl]-1-benzyl-6-chlorobenzimidazole-2-carboxamide
CID 19600385
2-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]acetamide
CID 115470747

Frequently Asked Questions

What is the IUPAC name of [5-[1-(4-aminobutyl)-6-chlorobenzimidazol-2-yl]furan-2-yl]phosphonic acid?
The IUPAC name of [5-[1-(4-aminobutyl)-6-chlorobenzimidazol-2-yl]furan-2-yl]phosphonic acid (CID 22459906) is [5-[1-(4-aminobutyl)-6-chlorobenzimidazol-2-yl]furan-2-yl]phosphonic acid.
What is the SMILES notation for [5-[1-(4-aminobutyl)-6-chlorobenzimidazol-2-yl]furan-2-yl]phosphonic acid?
The canonical SMILES for [5-[1-(4-aminobutyl)-6-chlorobenzimidazol-2-yl]furan-2-yl]phosphonic acid is NCCCCn1c(-c2ccc(P(=O)(O)O)o2)nc2ccc(Cl)cc21.
What is the InChIKey of [5-[1-(4-aminobutyl)-6-chlorobenzimidazol-2-yl]furan-2-yl]phosphonic acid?
The InChIKey is JYVJDEMZXPAPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN3O4P/c16-10-3-4-11-12(9-10)19(8-2-1-7-17)15(18-11)13-5-6-14(23-13)24(20,21)22/h3-6,9H,1-2,7-8,17H2,(H2,20,21,22).
What are the key properties of [5-[1-(4-aminobutyl)-6-chlorobenzimidazol-2-yl]furan-2-yl]phosphonic acid?
[5-[1-(4-aminobutyl)-6-chlorobenzimidazol-2-yl]furan-2-yl]phosphonic acid has a molecular weight of 369.75 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-(4-aminobutyl)-6-chlorobenzimidazol-2-yl]furan-2-yl]phosphonic acid is sourced from PubChem (CID 22459906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).