2-[[(2-bromophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide

C21H24BrN5O2 — CID 53104311

IUPAC2-[[(2-bromophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(c1)nc(CN(C)C(=O)Nc1ccccc1Br)n2C
InChIInChI=1S/C21H24BrN5O2/c1-13(2)23-20(28)14-9-10-18-17(11-14)24-19(27(18)4)12-26(3)21(29)25-16-8-6-5-7-15(16)22/h5-11,13H,12H2,1-4H3,(H,23,28)(H,25,29)
InChIKeyOMDKEXMVPQNTAH-UHFFFAOYSA-N
MW458.36 g/mol
LogP4.14
Rot. Bonds5

About 2-[[(2-bromophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide

2-[[(2-bromophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide (PubChem CID 53104311) has the molecular formula C21H24BrN5O2 and a molecular weight of 458.36 g/mol. Its IUPAC name is 2-[[(2-bromophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[(2-bromophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
PubChem CID53104311
Molecular FormulaC21H24BrN5O2
Molecular Weight458.36 g/mol
Exact Mass457.11
IUPAC Name2-[[(2-bromophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(c1)nc(CN(C)C(=O)Nc1ccccc1Br)n2C
InChIInChI=1S/C21H24BrN5O2/c1-13(2)23-20(28)14-9-10-18-17(11-14)24-19(27(18)4)12-26(3)21(29)25-16-8-6-5-7-15(16)22/h5-11,13H,12H2,1-4H3,(H,23,28)(H,25,29)
InChIKeyOMDKEXMVPQNTAH-UHFFFAOYSA-N
XLogP4.14
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2,4-difluorophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
CID 53104337
ethyl 2-[[methyl-[[1-methyl-5-(propan-2-ylcarbamoyl)benzimidazol-2-yl]methyl]carbamoyl]amino]propanoate
CID 53104350
ethyl 2-[[methyl-[[1-methyl-5-(propan-2-ylcarbamoyl)benzimidazol-2-yl]methyl]carbamoyl]amino]acetate
CID 53104320
2-[[(2-ethylphenyl)carbamoyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
CID 53104258
1-methyl-2-[[methyl(oxolan-2-ylmethylcarbamoyl)amino]methyl]-N-propan-2-ylbenzimidazole-5-carboxamide
CID 53104341
2-[[(4-ethylphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
CID 50823911
N-[1-methyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]benzimidazol-5-yl]-3-phenylpropanamide
CID 52901844
2-[[(4-ethoxyphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
CID 50823912
2-[[(4-chlorophenyl)carbamoyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
CID 53104233
1-methyl-3-(3-methylbutyl)-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea
CID 53104167
2-[[(2-ethoxyphenyl)carbamoyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide
CID 53010131
N-hydroxy-1-methyl-2-[(2-methylanilino)methyl]benzimidazole-5-carboxamide
CID 177372418

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-bromophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[[(2-bromophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide (CID 53104311) is 2-[[(2-bromophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[(2-bromophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[[(2-bromophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide is CC(C)NC(=O)c1ccc2c(c1)nc(CN(C)C(=O)Nc1ccccc1Br)n2C.
What is the InChIKey of 2-[[(2-bromophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide?
The InChIKey is OMDKEXMVPQNTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O2/c1-13(2)23-20(28)14-9-10-18-17(11-14)24-19(27(18)4)12-26(3)21(29)25-16-8-6-5-7-15(16)22/h5-11,13H,12H2,1-4H3,(H,23,28)(H,25,29).
What are the key properties of 2-[[(2-bromophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide?
2-[[(2-bromophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide has a molecular weight of 458.36 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-bromophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 53104311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).