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

C22H26Cl2FN3O3 — CID 73362865

IUPAC5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one;hydrochloride
SMILESCOc1cc(CNC2CCC3NC(=O)NC3C2)ccc1OCc1c(F)cccc1Cl.Cl
InChIInChI=1S/C22H25ClFN3O3.ClH/c1-29-21-9-13(11-25-14-6-7-18-19(10-14)27-22(28)26-18)5-8-20(21)30-12-15-16(23)3-2-4-17(15)24;/h2-5,8-9,14,18-19,25H,6-7,10-12H2,1H3,(H2,26,27,28);1H
InChIKeyWFZGLGILKPTDPH-UHFFFAOYSA-N
MW470.37 g/mol
LogP4.18
Rot. Bonds7

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

5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one;hydrochloride (PubChem CID 73362865) has the molecular formula C22H26Cl2FN3O3 and a molecular weight of 470.37 g/mol. Its IUPAC name is 5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one;hydrochloride
PubChem CID73362865
Molecular FormulaC22H26Cl2FN3O3
Molecular Weight470.37 g/mol
Exact Mass469.13
IUPAC Name5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one;hydrochloride
SMILESCOc1cc(CNC2CCC3NC(=O)NC3C2)ccc1OCc1c(F)cccc1Cl.Cl
InChIInChI=1S/C22H25ClFN3O3.ClH/c1-29-21-9-13(11-25-14-6-7-18-19(10-14)27-22(28)26-18)5-8-20(21)30-12-15-16(23)3-2-4-17(15)24;/h2-5,8-9,14,18-19,25H,6-7,10-12H2,1H3,(H2,26,27,28);1H
InChIKeyWFZGLGILKPTDPH-UHFFFAOYSA-N
XLogP4.18
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine;hydrochloride
CID 17294391
5-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
CID 73220465
5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
CID 73220464
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine
CID 17210575
2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol
CID 4719354
4-[[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid
CID 4719760
N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclopropanamine;hydrochloride
CID 17294378
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclopropanamine;hydrochloride
CID 17294375
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclopropanamine;hydrochloride
CID 17294671
3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]propan-1-amine
CID 170878343
2-[3-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propylamino]ethanol
CID 17214251
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine;hydrochloride
CID 17294662

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one;hydrochloride?
The IUPAC name of 5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one;hydrochloride (CID 73362865) is 5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one;hydrochloride.
What is the SMILES notation for 5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one;hydrochloride?
The canonical SMILES for 5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one;hydrochloride is COc1cc(CNC2CCC3NC(=O)NC3C2)ccc1OCc1c(F)cccc1Cl.Cl.
What is the InChIKey of 5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one;hydrochloride?
The InChIKey is WFZGLGILKPTDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O3.ClH/c1-29-21-9-13(11-25-14-6-7-18-19(10-14)27-22(28)26-18)5-8-20(21)30-12-15-16(23)3-2-4-17(15)24;/h2-5,8-9,14,18-19,25H,6-7,10-12H2,1H3,(H2,26,27,28);1H.
What are the key properties of 5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one;hydrochloride?
5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one;hydrochloride has a molecular weight of 470.37 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one;hydrochloride is sourced from PubChem (CID 73362865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).