ethane;methyl 2-[(2-amino-4-bromophenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

C21H26BrN3O3 — CID 156731504

IUPACethane;methyl 2-[(2-amino-4-bromophenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCC.COCCn1c(Cc2ccc(Br)cc2N)nc2ccc(C(=O)OC)cc21
InChIInChI=1S/C19H20BrN3O3.C2H6/c1-25-8-7-23-17-9-13(19(24)26-2)4-6-16(17)22-18(23)10-12-3-5-14(20)11-15(12)21;1-2/h3-6,9,11H,7-8,10,21H2,1-2H3;1-2H3
InChIKeyMTGDNPAIGLCTTJ-UHFFFAOYSA-N
MW448.36 g/mol
LogP4.43
Rot. Bonds6

About ethane;methyl 2-[(2-amino-4-bromophenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

ethane;methyl 2-[(2-amino-4-bromophenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 156731504) has the molecular formula C21H26BrN3O3 and a molecular weight of 448.36 g/mol. Its IUPAC name is ethane;methyl 2-[(2-amino-4-bromophenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethane;methyl 2-[(2-amino-4-bromophenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
PubChem CID156731504
Molecular FormulaC21H26BrN3O3
Molecular Weight448.36 g/mol
Exact Mass447.12
IUPAC Nameethane;methyl 2-[(2-amino-4-bromophenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCC.COCCn1c(Cc2ccc(Br)cc2N)nc2ccc(C(=O)OC)cc21
InChIInChI=1S/C19H20BrN3O3.C2H6/c1-25-8-7-23-17-9-13(19(24)26-2)4-6-16(17)22-18(23)10-12-3-5-14(20)11-15(12)21;1-2/h3-6,9,11H,7-8,10,21H2,1-2H3;1-2H3
InChIKeyMTGDNPAIGLCTTJ-UHFFFAOYSA-N
XLogP4.43
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-bromo-2,3,6-trifluorophenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 171472598
methyl 2-[[2-fluoro-4-(6-phenacyloxy-2-pyridinyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 159733278
methyl 2-[[4-[6-[(4-carbamoyl-2-oxo-1-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 161269640
methyl 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 159867609
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 162244804
methyl 2-[[4-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 177129278
methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 156731364
4-bromo-N-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]benzamide
CID 17009267
methyl 3-(2-methoxyethyl)-2-[[4-(6-oxo-1H-pyridin-2-yl)piperidin-1-yl]methyl]benzimidazole-5-carboxylate
CID 134611181
tert-butyl 2-[[4-[(3Z,5Z,7E)-8-[(4-bromo-2-fluorophenyl)methoxy]-3-methylnona-3,5,7-trien-4-yl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 156731120
3-(2-methoxyethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylic acid
CID 159485240
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 156731179

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[(2-amino-4-bromophenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The IUPAC name of ethane;methyl 2-[(2-amino-4-bromophenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 156731504) is ethane;methyl 2-[(2-amino-4-bromophenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for ethane;methyl 2-[(2-amino-4-bromophenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The canonical SMILES for ethane;methyl 2-[(2-amino-4-bromophenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is CC.COCCn1c(Cc2ccc(Br)cc2N)nc2ccc(C(=O)OC)cc21.
What is the InChIKey of ethane;methyl 2-[(2-amino-4-bromophenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The InChIKey is MTGDNPAIGLCTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O3.C2H6/c1-25-8-7-23-17-9-13(19(24)26-2)4-6-16(17)22-18(23)10-12-3-5-14(20)11-15(12)21;1-2/h3-6,9,11H,7-8,10,21H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 2-[(2-amino-4-bromophenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
ethane;methyl 2-[(2-amino-4-bromophenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 448.36 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[(2-amino-4-bromophenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 156731504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).