2-[[[(2S)-butan-2-yl]carbamoyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide

C19H29N5O2 — CID 95084751

IUPAC2-[[[(2S)-butan-2-yl]carbamoyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide
SMILESCC[C@H](C)NC(=O)N(C)Cc1nc2cc(C(=O)N(C)C)ccc2n1CC
InChIInChI=1S/C19H29N5O2/c1-7-13(3)20-19(26)23(6)12-17-21-15-11-14(18(25)22(4)5)9-10-16(15)24(17)8-2/h9-11,13H,7-8,12H2,1-6H3,(H,20,26)/t13-/m0/s1
InChIKeyXKNYYOIUKXIQFF-ZDUSSCGKSA-N
MW359.47 g/mol
LogP2.70
Rot. Bonds6

About 2-[[[(2S)-butan-2-yl]carbamoyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide

2-[[[(2S)-butan-2-yl]carbamoyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide (PubChem CID 95084751) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-[[[(2S)-butan-2-yl]carbamoyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[[(2S)-butan-2-yl]carbamoyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide
PubChem CID95084751
Molecular FormulaC19H29N5O2
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC Name2-[[[(2S)-butan-2-yl]carbamoyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide
SMILESCC[C@H](C)NC(=O)N(C)Cc1nc2cc(C(=O)N(C)C)ccc2n1CC
InChIInChI=1S/C19H29N5O2/c1-7-13(3)20-19(26)23(6)12-17-21-15-11-14(18(25)22(4)5)9-10-16(15)24(17)8-2/h9-11,13H,7-8,12H2,1-6H3,(H,20,26)/t13-/m0/s1
InChIKeyXKNYYOIUKXIQFF-ZDUSSCGKSA-N
XLogP2.70
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[butan-2-ylcarbamoyl(methyl)amino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide
CID 53104224
1-ethyl-2-[[(4-ethylphenyl)carbamoyl-methylamino]methyl]-N,N-dimethylbenzimidazole-5-carboxamide
CID 53104178
2-[[(2-ethoxyphenyl)carbamoyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide
CID 53010131
1-ethyl-N,N-dimethyl-2-[[methyl-(2,4,5-trimethylphenyl)sulfonylamino]methyl]benzimidazole-5-carboxamide
CID 50823949
2-[[(4-acetamidophenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide
CID 50824048
2-[[(3,4-dimethylphenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide
CID 50823863
2-[[3-chloropropylcarbamoyl(methyl)amino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
CID 86810332
2-[[(2-ethylphenyl)carbamoyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
CID 53104258
1-ethyl-2-[2-(2-methylpropanoylamino)ethyl]benzimidazole-5-carboxylic acid
CID 42817392
2-[[(4-chlorophenyl)carbamoyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
CID 53104233
1-ethyl-2-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-N,N-dimethylbenzimidazole-5-carboxamide
CID 50822466
1-[2-(butan-2-ylcarbamoylamino)ethyl]-N,N-dimethylbenzimidazole-5-carboxamide
CID 20974967

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-butan-2-yl]carbamoyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[[[(2S)-butan-2-yl]carbamoyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide (CID 95084751) is 2-[[[(2S)-butan-2-yl]carbamoyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[[(2S)-butan-2-yl]carbamoyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[[[(2S)-butan-2-yl]carbamoyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide is CC[C@H](C)NC(=O)N(C)Cc1nc2cc(C(=O)N(C)C)ccc2n1CC.
What is the InChIKey of 2-[[[(2S)-butan-2-yl]carbamoyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide?
The InChIKey is XKNYYOIUKXIQFF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H29N5O2/c1-7-13(3)20-19(26)23(6)12-17-21-15-11-14(18(25)22(4)5)9-10-16(15)24(17)8-2/h9-11,13H,7-8,12H2,1-6H3,(H,20,26)/t13-/m0/s1.
What are the key properties of 2-[[[(2S)-butan-2-yl]carbamoyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide?
2-[[[(2S)-butan-2-yl]carbamoyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide has a molecular weight of 359.47 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2S)-butan-2-yl]carbamoyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide is sourced from PubChem (CID 95084751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).