5-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one

C22H25ClFN3O3 — CID 73220465

IUPAC5-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
SMILESCOc1cc(CNC2CCC3NC(=O)NC3C2)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C22H25ClFN3O3/c1-29-20-9-14(11-25-16-6-7-18-19(10-16)27-22(28)26-18)8-17(23)21(20)30-12-13-2-4-15(24)5-3-13/h2-5,8-9,16,18-19,25H,6-7,10-12H2,1H3,(H2,26,27,28)
InChIKeyRJDMAGIMJZLUPV-UHFFFAOYSA-N
MW433.91 g/mol
LogP3.76
Rot. Bonds7

About 5-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one

5-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one (PubChem CID 73220465) has the molecular formula C22H25ClFN3O3 and a molecular weight of 433.91 g/mol. Its IUPAC name is 5-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
PubChem CID73220465
Molecular FormulaC22H25ClFN3O3
Molecular Weight433.91 g/mol
Exact Mass433.16
IUPAC Name5-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
SMILESCOc1cc(CNC2CCC3NC(=O)NC3C2)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C22H25ClFN3O3/c1-29-20-9-14(11-25-16-6-7-18-19(10-16)27-22(28)26-18)8-17(23)21(20)30-12-13-2-4-15(24)5-3-13/h2-5,8-9,16,18-19,25H,6-7,10-12H2,1H3,(H2,26,27,28)
InChIKeyRJDMAGIMJZLUPV-UHFFFAOYSA-N
XLogP3.76
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.91
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one with MolForge

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Related Compounds

5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
CID 73220464
5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one;hydrochloride
CID 73362865
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclopentanamine;hydrochloride
CID 11948820
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine;hydrochloride
CID 17295387
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclobutanamine;hydron;chloride
CID 70790004
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclooctanamine;hydrochloride
CID 17331560
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclopentanamine;hydron;chloride
CID 70789999
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-2-amine
CID 17155955
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 17290294
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 17055614
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine
CID 4721583
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17332647

Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The IUPAC name of 5-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one (CID 73220465) is 5-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one.
What is the SMILES notation for 5-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The canonical SMILES for 5-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one is COc1cc(CNC2CCC3NC(=O)NC3C2)cc(Cl)c1OCc1ccc(F)cc1.
What is the InChIKey of 5-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The InChIKey is RJDMAGIMJZLUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O3/c1-29-20-9-14(11-25-16-6-7-18-19(10-16)27-22(28)26-18)8-17(23)21(20)30-12-13-2-4-15(24)5-3-13/h2-5,8-9,16,18-19,25H,6-7,10-12H2,1H3,(H2,26,27,28).
What are the key properties of 5-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
5-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one has a molecular weight of 433.91 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one is sourced from PubChem (CID 73220465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).