2-[[(2,4-difluorophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide

C21H23F2N5O2 — CID 53104337

IUPAC2-[[(2,4-difluorophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(c1)nc(CN(C)C(=O)Nc1ccc(F)cc1F)n2C
InChIInChI=1S/C21H23F2N5O2/c1-12(2)24-20(29)13-5-8-18-17(9-13)25-19(28(18)4)11-27(3)21(30)26-16-7-6-14(22)10-15(16)23/h5-10,12H,11H2,1-4H3,(H,24,29)(H,26,30)
InChIKeyRZOUEHQUQLFPRT-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.65
Rot. Bonds5

About 2-[[(2,4-difluorophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide

2-[[(2,4-difluorophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide (PubChem CID 53104337) has the molecular formula C21H23F2N5O2 and a molecular weight of 415.44 g/mol. Its IUPAC name is 2-[[(2,4-difluorophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[(2,4-difluorophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
PubChem CID53104337
Molecular FormulaC21H23F2N5O2
Molecular Weight415.44 g/mol
Exact Mass415.18
IUPAC Name2-[[(2,4-difluorophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(c1)nc(CN(C)C(=O)Nc1ccc(F)cc1F)n2C
InChIInChI=1S/C21H23F2N5O2/c1-12(2)24-20(29)13-5-8-18-17(9-13)25-19(28(18)4)11-27(3)21(30)26-16-7-6-14(22)10-15(16)23/h5-10,12H,11H2,1-4H3,(H,24,29)(H,26,30)
InChIKeyRZOUEHQUQLFPRT-UHFFFAOYSA-N
XLogP3.65
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2-bromophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
CID 53104311
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
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
2-[[(2-ethylphenyl)carbamoyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
CID 53104258
2-[[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
CID 50823801
2-[[(4-chlorophenyl)carbamoyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
CID 53104233
2-[[(4-ethoxyphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
CID 50823912
2-N-(2,4-difluorophenyl)-4-N-propan-2-ylpyridine-2,4-dicarboxamide
CID 109078181
1-methyl-3-(3-methylbutyl)-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea
CID 53104167
N-[1-methyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]benzimidazol-5-yl]-3-phenylpropanamide
CID 52901844

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,4-difluorophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[[(2,4-difluorophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide (CID 53104337) is 2-[[(2,4-difluorophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[(2,4-difluorophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[[(2,4-difluorophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide is CC(C)NC(=O)c1ccc2c(c1)nc(CN(C)C(=O)Nc1ccc(F)cc1F)n2C.
What is the InChIKey of 2-[[(2,4-difluorophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide?
The InChIKey is RZOUEHQUQLFPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O2/c1-12(2)24-20(29)13-5-8-18-17(9-13)25-19(28(18)4)11-27(3)21(30)26-16-7-6-14(22)10-15(16)23/h5-10,12H,11H2,1-4H3,(H,24,29)(H,26,30).
What are the key properties of 2-[[(2,4-difluorophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide?
2-[[(2,4-difluorophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide has a molecular weight of 415.44 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,4-difluorophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 53104337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).