5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one

C22H20FN3O3 — CID 6485987

IUPAC5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESCOc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C22H20FN3O3/c1-28-21-10-15(4-9-20(21)29-13-14-2-5-16(23)6-3-14)12-24-17-7-8-18-19(11-17)26-22(27)25-18/h2-11,24H,12-13H2,1H3,(H2,25,26,27)
InChIKeyQSQCDOVULPPOKR-UHFFFAOYSA-N
MW393.42 g/mol
LogP4.20
Rot. Bonds7

About 5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one

5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 6485987) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is 5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
PubChem CID6485987
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESCOc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C22H20FN3O3/c1-28-21-10-15(4-9-20(21)29-13-14-2-5-16(23)6-3-14)12-24-17-7-8-18-19(11-17)26-22(27)25-18/h2-11,24H,12-13H2,1H3,(H2,25,26,27)
InChIKeyQSQCDOVULPPOKR-UHFFFAOYSA-N
XLogP4.20
TPSA79.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_A(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one (CID 6485987) is 5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one is COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1ccc(F)cc1.
What is the InChIKey of 5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is QSQCDOVULPPOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-28-21-10-15(4-9-20(21)29-13-14-2-5-16(23)6-3-14)12-24-17-7-8-18-19(11-17)26-22(27)25-18/h2-11,24H,12-13H2,1H3,(H2,25,26,27).
What are the key properties of 5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one?
5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 393.42 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 6485987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).