5-(3-methoxy-4-pentoxyanilino)-1,3-dimethylbenzimidazol-2-one

C21H27N3O3 — CID 167300018

IUPAC5-(3-methoxy-4-pentoxyanilino)-1,3-dimethylbenzimidazol-2-one
SMILESCCCCCOc1ccc(Nc2ccc3c(c2)n(C)c(=O)n3C)cc1OC
InChIInChI=1S/C21H27N3O3/c1-5-6-7-12-27-19-11-9-16(14-20(19)26-4)22-15-8-10-17-18(13-15)24(3)21(25)23(17)2/h8-11,13-14,22H,5-7,12H2,1-4H3
InChIKeyLXFIBTNWBKXDKV-UHFFFAOYSA-N
MW369.47 g/mol
LogP4.20
Rot. Bonds8

About 5-(3-methoxy-4-pentoxyanilino)-1,3-dimethylbenzimidazol-2-one

5-(3-methoxy-4-pentoxyanilino)-1,3-dimethylbenzimidazol-2-one (PubChem CID 167300018) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 5-(3-methoxy-4-pentoxyanilino)-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-(3-methoxy-4-pentoxyanilino)-1,3-dimethylbenzimidazol-2-one
PubChem CID167300018
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name5-(3-methoxy-4-pentoxyanilino)-1,3-dimethylbenzimidazol-2-one
SMILESCCCCCOc1ccc(Nc2ccc3c(c2)n(C)c(=O)n3C)cc1OC
InChIInChI=1S/C21H27N3O3/c1-5-6-7-12-27-19-11-9-16(14-20(19)26-4)22-15-8-10-17-18(13-15)24(3)21(25)23(17)2/h8-11,13-14,22H,5-7,12H2,1-4H3
InChIKeyLXFIBTNWBKXDKV-UHFFFAOYSA-N
XLogP4.20
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.20
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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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxy-4-pentoxyanilino)-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-(3-methoxy-4-pentoxyanilino)-1,3-dimethylbenzimidazol-2-one (CID 167300018) is 5-(3-methoxy-4-pentoxyanilino)-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-(3-methoxy-4-pentoxyanilino)-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-(3-methoxy-4-pentoxyanilino)-1,3-dimethylbenzimidazol-2-one is CCCCCOc1ccc(Nc2ccc3c(c2)n(C)c(=O)n3C)cc1OC.
What is the InChIKey of 5-(3-methoxy-4-pentoxyanilino)-1,3-dimethylbenzimidazol-2-one?
The InChIKey is LXFIBTNWBKXDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-5-6-7-12-27-19-11-9-16(14-20(19)26-4)22-15-8-10-17-18(13-15)24(3)21(25)23(17)2/h8-11,13-14,22H,5-7,12H2,1-4H3.
What are the key properties of 5-(3-methoxy-4-pentoxyanilino)-1,3-dimethylbenzimidazol-2-one?
5-(3-methoxy-4-pentoxyanilino)-1,3-dimethylbenzimidazol-2-one has a molecular weight of 369.47 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxy-4-pentoxyanilino)-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 167300018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).