methyl 6-amino-6-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate

C14H18BrN3O3 — CID 62374233

IUPACmethyl 6-amino-6-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate
SMILESCOC(=O)CCCCC(N)c1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C14H18BrN3O3/c1-21-13(19)5-3-2-4-10(16)8-6-11-12(7-9(8)15)18-14(20)17-11/h6-7,10H,2-5,16H2,1H3,(H2,17,18,20)
InChIKeyZFDCJWHYQHHWSK-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.35
Rot. Bonds6

About methyl 6-amino-6-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate

methyl 6-amino-6-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate (PubChem CID 62374233) has the molecular formula C14H18BrN3O3 and a molecular weight of 356.22 g/mol. Its IUPAC name is methyl 6-amino-6-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate.

Molecular Properties

Compound Namemethyl 6-amino-6-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate
PubChem CID62374233
Molecular FormulaC14H18BrN3O3
Molecular Weight356.22 g/mol
Exact Mass355.05
IUPAC Namemethyl 6-amino-6-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate
SMILESCOC(=O)CCCCC(N)c1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C14H18BrN3O3/c1-21-13(19)5-3-2-4-10(16)8-6-11-12(7-9(8)15)18-14(20)17-11/h6-7,10H,2-5,16H2,1H3,(H2,17,18,20)
InChIKeyZFDCJWHYQHHWSK-UHFFFAOYSA-N
XLogP2.35
TPSA100.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 6-amino-6-(4-bromo-2,5-dimethoxyphenyl)hexanoate
CID 105056901
ethyl 2-[2-amino-2-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)ethoxy]acetate
CID 62374568
methyl 5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanoate
CID 60861842
5-[1-amino-3-(2,2-difluoroethoxy)propyl]-6-bromo-1,3-dihydrobenzimidazol-2-one
CID 103207561
methyl 7-amino-7-phenylheptanoate
CID 139616773
methyl 5-amino-5-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)pentanoate
CID 60860320
methyl 5-amino-5-(5-bromo-2-methoxy-4-methylphenyl)pentanoate
CID 65434125
5-bromo-6-(1-bromohexyl)-1,3-dihydrobenzimidazol-2-one
CID 63447855
trimethyl heptadecane-1,7,17-tricarboxylate
CID 102526998
5-(1-aminopropan-2-yl)-6-bromo-1,3-dihydrobenzimidazol-2-one
CID 83903349
5-bromo-6-(1-hydroxy-2-methylpentyl)-1,3-dihydrobenzimidazol-2-one
CID 62374571
5-bromo-6-(1-hydroxy-3-methylbutyl)-1,3-dihydrobenzimidazol-2-one
CID 62373578

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-6-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate?
The IUPAC name of methyl 6-amino-6-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate (CID 62374233) is methyl 6-amino-6-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate.
What is the SMILES notation for methyl 6-amino-6-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate?
The canonical SMILES for methyl 6-amino-6-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate is COC(=O)CCCCC(N)c1cc2[nH]c(=O)[nH]c2cc1Br.
What is the InChIKey of methyl 6-amino-6-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate?
The InChIKey is ZFDCJWHYQHHWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O3/c1-21-13(19)5-3-2-4-10(16)8-6-11-12(7-9(8)15)18-14(20)17-11/h6-7,10H,2-5,16H2,1H3,(H2,17,18,20).
What are the key properties of methyl 6-amino-6-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate?
methyl 6-amino-6-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate has a molecular weight of 356.22 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-6-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate is sourced from PubChem (CID 62374233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).