ethyl 2-[[methyl-[[1-methyl-5-(propan-2-ylcarbamoyl)benzimidazol-2-yl]methyl]carbamoyl]amino]propanoate

C20H29N5O4 — CID 53104350

IUPACethyl 2-[[methyl-[[1-methyl-5-(propan-2-ylcarbamoyl)benzimidazol-2-yl]methyl]carbamoyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)N(C)Cc1nc2cc(C(=O)NC(C)C)ccc2n1C
InChIInChI=1S/C20H29N5O4/c1-7-29-19(27)13(4)22-20(28)24(5)11-17-23-15-10-14(18(26)21-12(2)3)8-9-16(15)25(17)6/h8-10,12-13H,7,11H2,1-6H3,(H,21,26)(H,22,28)
InChIKeyMLKBEAFXTSRMIC-UHFFFAOYSA-N
MW403.48 g/mol
LogP1.80
Rot. Bonds7

About ethyl 2-[[methyl-[[1-methyl-5-(propan-2-ylcarbamoyl)benzimidazol-2-yl]methyl]carbamoyl]amino]propanoate

ethyl 2-[[methyl-[[1-methyl-5-(propan-2-ylcarbamoyl)benzimidazol-2-yl]methyl]carbamoyl]amino]propanoate (PubChem CID 53104350) has the molecular formula C20H29N5O4 and a molecular weight of 403.48 g/mol. Its IUPAC name is ethyl 2-[[methyl-[[1-methyl-5-(propan-2-ylcarbamoyl)benzimidazol-2-yl]methyl]carbamoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[methyl-[[1-methyl-5-(propan-2-ylcarbamoyl)benzimidazol-2-yl]methyl]carbamoyl]amino]propanoate
PubChem CID53104350
Molecular FormulaC20H29N5O4
Molecular Weight403.48 g/mol
Exact Mass403.22
IUPAC Nameethyl 2-[[methyl-[[1-methyl-5-(propan-2-ylcarbamoyl)benzimidazol-2-yl]methyl]carbamoyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)N(C)Cc1nc2cc(C(=O)NC(C)C)ccc2n1C
InChIInChI=1S/C20H29N5O4/c1-7-29-19(27)13(4)22-20(28)24(5)11-17-23-15-10-14(18(26)21-12(2)3)8-9-16(15)25(17)6/h8-10,12-13H,7,11H2,1-6H3,(H,21,26)(H,22,28)
InChIKeyMLKBEAFXTSRMIC-UHFFFAOYSA-N
XLogP1.80
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[methyl-[[1-methyl-5-(propan-2-ylcarbamoyl)benzimidazol-2-yl]methyl]carbamoyl]amino]propanoate with MolForge

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Related Compounds

ethyl 2-[[methyl-[[1-methyl-5-(propan-2-ylcarbamoyl)benzimidazol-2-yl]methyl]carbamoyl]amino]acetate
CID 53104320
2-[[(2-bromophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
CID 53104311
2-[[(4-ethoxyphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
CID 50823912
2-[[(2,4-difluorophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
CID 53104337
2-[[(4-ethylphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
CID 50823911
1-methyl-2-[[methyl(oxolan-2-ylmethylcarbamoyl)amino]methyl]-N-propan-2-ylbenzimidazole-5-carboxamide
CID 53104341
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
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
2-[[butan-2-ylcarbamoyl(methyl)amino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide
CID 53104224
2-[[(4-chlorophenyl)carbamoyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
CID 53104233

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[methyl-[[1-methyl-5-(propan-2-ylcarbamoyl)benzimidazol-2-yl]methyl]carbamoyl]amino]propanoate?
The IUPAC name of ethyl 2-[[methyl-[[1-methyl-5-(propan-2-ylcarbamoyl)benzimidazol-2-yl]methyl]carbamoyl]amino]propanoate (CID 53104350) is ethyl 2-[[methyl-[[1-methyl-5-(propan-2-ylcarbamoyl)benzimidazol-2-yl]methyl]carbamoyl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[methyl-[[1-methyl-5-(propan-2-ylcarbamoyl)benzimidazol-2-yl]methyl]carbamoyl]amino]propanoate?
The canonical SMILES for ethyl 2-[[methyl-[[1-methyl-5-(propan-2-ylcarbamoyl)benzimidazol-2-yl]methyl]carbamoyl]amino]propanoate is CCOC(=O)C(C)NC(=O)N(C)Cc1nc2cc(C(=O)NC(C)C)ccc2n1C.
What is the InChIKey of ethyl 2-[[methyl-[[1-methyl-5-(propan-2-ylcarbamoyl)benzimidazol-2-yl]methyl]carbamoyl]amino]propanoate?
The InChIKey is MLKBEAFXTSRMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O4/c1-7-29-19(27)13(4)22-20(28)24(5)11-17-23-15-10-14(18(26)21-12(2)3)8-9-16(15)25(17)6/h8-10,12-13H,7,11H2,1-6H3,(H,21,26)(H,22,28).
What are the key properties of ethyl 2-[[methyl-[[1-methyl-5-(propan-2-ylcarbamoyl)benzimidazol-2-yl]methyl]carbamoyl]amino]propanoate?
ethyl 2-[[methyl-[[1-methyl-5-(propan-2-ylcarbamoyl)benzimidazol-2-yl]methyl]carbamoyl]amino]propanoate has a molecular weight of 403.48 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[methyl-[[1-methyl-5-(propan-2-ylcarbamoyl)benzimidazol-2-yl]methyl]carbamoyl]amino]propanoate is sourced from PubChem (CID 53104350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).