5-[(5-bromo-2-phenylmethoxyphenyl)methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one;hydrochloride

C21H25BrClN3O2 — CID 73362930

IUPAC5-[(5-bromo-2-phenylmethoxyphenyl)methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one;hydrochloride
SMILESCl.O=C1NC2CCC(NCc3cc(Br)ccc3OCc3ccccc3)CC2N1
InChIInChI=1S/C21H24BrN3O2.ClH/c22-16-6-9-20(27-13-14-4-2-1-3-5-14)15(10-16)12-23-17-7-8-18-19(11-17)25-21(26)24-18;/h1-6,9-10,17-19,23H,7-8,11-13H2,(H2,24,25,26);1H
InChIKeyPXOYHWWERHPPKH-UHFFFAOYSA-N
MW466.81 g/mol
LogP4.14
Rot. Bonds6

About 5-[(5-bromo-2-phenylmethoxyphenyl)methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one;hydrochloride

5-[(5-bromo-2-phenylmethoxyphenyl)methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one;hydrochloride (PubChem CID 73362930) has the molecular formula C21H25BrClN3O2 and a molecular weight of 466.81 g/mol. Its IUPAC name is 5-[(5-bromo-2-phenylmethoxyphenyl)methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name5-[(5-bromo-2-phenylmethoxyphenyl)methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one;hydrochloride
PubChem CID73362930
Molecular FormulaC21H25BrClN3O2
Molecular Weight466.81 g/mol
Exact Mass465.08
IUPAC Name5-[(5-bromo-2-phenylmethoxyphenyl)methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one;hydrochloride
SMILESCl.O=C1NC2CCC(NCc3cc(Br)ccc3OCc3ccccc3)CC2N1
InChIInChI=1S/C21H24BrN3O2.ClH/c22-16-6-9-20(27-13-14-4-2-1-3-5-14)15(10-16)12-23-17-7-8-18-19(11-17)25-21(26)24-18;/h1-6,9-10,17-19,23H,7-8,11-13H2,(H2,24,25,26);1H
InChIKeyPXOYHWWERHPPKH-UHFFFAOYSA-N
XLogP4.14
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.81
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 5-[(5-bromo-2-phenylmethoxyphenyl)methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one;hydrochloride with MolForge

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Related Compounds

N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 17331537
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cycloheptanamine
CID 4720524
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]adamantan-2-amine
CID 4721719
N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclohexanamine
CID 4721508
1-benzyl-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine
CID 17159394
N-[[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 43277669
N-[[5-bromo-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 60881620
N-[(5-chloro-2-phenylmethoxyphenyl)methyl]cyclopentanamine;hydrochloride
CID 17289738
(5-bromo-2-phenylmethoxyphenyl)methylcarbamic acid
CID 68634173
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]cyclohexanamine;hydrochloride
CID 17296024
5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
CID 73220464
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cyclopropanamine;hydrochloride
CID 17295145

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-phenylmethoxyphenyl)methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one;hydrochloride?
The IUPAC name of 5-[(5-bromo-2-phenylmethoxyphenyl)methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one;hydrochloride (CID 73362930) is 5-[(5-bromo-2-phenylmethoxyphenyl)methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one;hydrochloride.
What is the SMILES notation for 5-[(5-bromo-2-phenylmethoxyphenyl)methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one;hydrochloride?
The canonical SMILES for 5-[(5-bromo-2-phenylmethoxyphenyl)methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one;hydrochloride is Cl.O=C1NC2CCC(NCc3cc(Br)ccc3OCc3ccccc3)CC2N1.
What is the InChIKey of 5-[(5-bromo-2-phenylmethoxyphenyl)methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one;hydrochloride?
The InChIKey is PXOYHWWERHPPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O2.ClH/c22-16-6-9-20(27-13-14-4-2-1-3-5-14)15(10-16)12-23-17-7-8-18-19(11-17)25-21(26)24-18;/h1-6,9-10,17-19,23H,7-8,11-13H2,(H2,24,25,26);1H.
What are the key properties of 5-[(5-bromo-2-phenylmethoxyphenyl)methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one;hydrochloride?
5-[(5-bromo-2-phenylmethoxyphenyl)methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one;hydrochloride has a molecular weight of 466.81 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-phenylmethoxyphenyl)methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one;hydrochloride is sourced from PubChem (CID 73362930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).