5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride

C17H19BrClN3O3 — CID 17060006

IUPAC5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride
SMILESCCOc1c(Br)cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1OC.Cl
InChIInChI=1S/C17H18BrN3O3.ClH/c1-3-24-16-12(18)6-10(7-15(16)23-2)9-19-11-4-5-13-14(8-11)21-17(22)20-13;/h4-8,19H,3,9H2,1-2H3,(H2,20,21,22);1H
InChIKeyVWSAOERJJDISNQ-UHFFFAOYSA-N
MW428.71 g/mol
LogP4.06
Rot. Bonds6

About 5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride

5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride (PubChem CID 17060006) has the molecular formula C17H19BrClN3O3 and a molecular weight of 428.71 g/mol. Its IUPAC name is 5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride
PubChem CID17060006
Molecular FormulaC17H19BrClN3O3
Molecular Weight428.71 g/mol
Exact Mass427.03
IUPAC Name5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride
SMILESCCOc1c(Br)cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1OC.Cl
InChIInChI=1S/C17H18BrN3O3.ClH/c1-3-24-16-12(18)6-10(7-15(16)23-2)9-19-11-4-5-13-14(8-11)21-17(22)20-13;/h4-8,19H,3,9H2,1-2H3,(H2,20,21,22);1H
InChIKeyVWSAOERJJDISNQ-UHFFFAOYSA-N
XLogP4.06
TPSA79.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.71
LogP ≤ 54.06
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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Related Compounds

5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 17060005
5-[(4-ethoxy-3-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 17058888
5-[(3-chloro-4,5-diethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 17060009
6-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3H-2-benzofuran-1-one
CID 50888779
N-[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-2-methoxyphenyl]acetamide
CID 78885123
5-[(6-bromo-2,3-dimethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 66543511
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 979677
5-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
CID 17057913
5-[(5-bromo-2-ethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 6501967
5-[(5-bromo-2-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 1227105
5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
CID 17058853
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-ethoxyaniline
CID 126119393

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride?
The IUPAC name of 5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride (CID 17060006) is 5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride.
What is the SMILES notation for 5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride?
The canonical SMILES for 5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride is CCOc1c(Br)cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1OC.Cl.
What is the InChIKey of 5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride?
The InChIKey is VWSAOERJJDISNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O3.ClH/c1-3-24-16-12(18)6-10(7-15(16)23-2)9-19-11-4-5-13-14(8-11)21-17(22)20-13;/h4-8,19H,3,9H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride?
5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride has a molecular weight of 428.71 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride is sourced from PubChem (CID 17060006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).