methyl 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetate bromide

C17H17BrClN3O2 — CID 44655639

IUPACmethyl 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetate bromide
SMILESCOC(=O)Cn1c(N)[n+](Cc2ccc(Cl)cc2)c2ccccc21.[Br-]
InChIInChI=1S/C17H16ClN3O2.BrH/c1-23-16(22)11-21-15-5-3-2-4-14(15)20(17(21)19)10-12-6-8-13(18)9-7-12;/h2-9,19H,10-11H2,1H3;1H
InChIKeyBNRCUDASSFYECP-UHFFFAOYSA-N
MW410.70 g/mol
LogP-0.61
Rot. Bonds4

About methyl 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetate bromide

methyl 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetate bromide (PubChem CID 44655639) has the molecular formula C17H17BrClN3O2 and a molecular weight of 410.70 g/mol. Its IUPAC name is methyl 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetate bromide.

Molecular Properties

Compound Namemethyl 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetate bromide
PubChem CID44655639
Molecular FormulaC17H17BrClN3O2
Molecular Weight410.70 g/mol
Exact Mass409.02
IUPAC Namemethyl 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetate bromide
SMILESCOC(=O)Cn1c(N)[n+](Cc2ccc(Cl)cc2)c2ccccc21.[Br-]
InChIInChI=1S/C17H16ClN3O2.BrH/c1-23-16(22)11-21-15-5-3-2-4-14(15)20(17(21)19)10-12-6-8-13(18)9-7-12;/h2-9,19H,10-11H2,1H3;1H
InChIKeyBNRCUDASSFYECP-UHFFFAOYSA-N
XLogP-0.61
TPSA61.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.70
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetate bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetic acid bromide
CID 44657775
2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone bromide
CID 44654834
methyl 2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetate
CID 56697290
2-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone
CID 4002263
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-chlorophenyl)ethanone
CID 3917059
1,3-bis[(4-chlorophenyl)methyl]-2-propylbenzimidazol-3-ium bromide
CID 45047139
1-(3-aminopropyl)-3-benzylbenzimidazol-3-ium-2-amine
CID 11290070
methyl 2-carbazol-9-ylacetate
CID 3745219
methyl (E)-3-anilino-3-[1,3-bis[(4-methylphenyl)methyl]benzimidazol-3-ium-2-yl]-2-methylprop-2-enoate
CID 44552548
(2S)-1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 6948125
2-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]isoindole-1,3-dione bromide
CID 11410978
methyl 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
CID 43814545

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetate bromide?
The IUPAC name of methyl 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetate bromide (CID 44655639) is methyl 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetate bromide.
What is the SMILES notation for methyl 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetate bromide?
The canonical SMILES for methyl 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetate bromide is COC(=O)Cn1c(N)[n+](Cc2ccc(Cl)cc2)c2ccccc21.[Br-].
What is the InChIKey of methyl 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetate bromide?
The InChIKey is BNRCUDASSFYECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2.BrH/c1-23-16(22)11-21-15-5-3-2-4-14(15)20(17(21)19)10-12-6-8-13(18)9-7-12;/h2-9,19H,10-11H2,1H3;1H.
What are the key properties of methyl 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetate bromide?
methyl 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetate bromide has a molecular weight of 410.70 g/mol, XLogP of -0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetate bromide is sourced from PubChem (CID 44655639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).