ethyl 4-[[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate

C21H31N5O3 — CID 24761610

IUPACethyl 4-[[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nc3cc(NC(=O)CC(C)C)ccc3n2C)CC1
InChIInChI=1S/C21H31N5O3/c1-5-29-21(28)26-10-8-25(9-11-26)14-19-23-17-13-16(6-7-18(17)24(19)4)22-20(27)12-15(2)3/h6-7,13,15H,5,8-12,14H2,1-4H3,(H,22,27)
InChIKeyMLSPZJICKSCZHX-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.83
Rot. Bonds6

About ethyl 4-[[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate

ethyl 4-[[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 24761610) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is ethyl 4-[[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate
PubChem CID24761610
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Nameethyl 4-[[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nc3cc(NC(=O)CC(C)C)ccc3n2C)CC1
InChIInChI=1S/C21H31N5O3/c1-5-29-21(28)26-10-8-25(9-11-26)14-19-23-17-13-16(6-7-18(17)24(19)4)22-20(27)12-15(2)3/h6-7,13,15H,5,8-12,14H2,1-4H3,(H,22,27)
InChIKeyMLSPZJICKSCZHX-UHFFFAOYSA-N
XLogP2.83
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

N-[2-(azepan-1-ylmethyl)-1-methylbenzimidazol-5-yl]-3-methylbutanamide
CID 23612883
N-[2-[(4-acetylpiperazin-1-yl)methyl]-1-ethylbenzimidazol-5-yl]-3-methylbutanamide
CID 17235994
2-methyl-N-[1-methyl-2-[(4-propanoylpiperazin-1-yl)methyl]benzimidazol-5-yl]propanamide
CID 17236024
ethyl 4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazine-1-carboxylate
CID 24761617
3-methyl-N-[1-propan-2-yl-2-(pyrrolidin-1-ylmethyl)benzimidazol-5-yl]butanamide
CID 50745125
3-methyl-N-[1-methyl-2-(2-morpholin-4-ylethyl)benzimidazol-5-yl]butanamide
CID 4900397
N-[2-[(4-acetylpiperazin-1-yl)methyl]-1-methylbenzimidazol-5-yl]-2-(4-methoxyphenoxy)acetamide;hydrochloride
CID 16682075
N-[1-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]-2-(4-methylphenoxy)acetamide
CID 23611156
ethyl 4-[[5-[(3-nitrobenzoyl)amino]-1-propan-2-ylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate
CID 46263509
N-[2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1-methylbenzimidazol-5-yl]butanamide
CID 17236050
2-methyl-N-[1-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzimidazol-5-yl]propanamide
CID 23611212
N-[2-[(4-ethylpiperazin-1-yl)methyl]-1-methylbenzimidazol-5-yl]-4-methoxybenzamide
CID 46263374

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate (CID 24761610) is ethyl 4-[[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)CC(C)C)ccc3n2C)CC1.
What is the InChIKey of ethyl 4-[[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate?
The InChIKey is MLSPZJICKSCZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-5-29-21(28)26-10-8-25(9-11-26)14-19-23-17-13-16(6-7-18(17)24(19)4)22-20(27)12-15(2)3/h6-7,13,15H,5,8-12,14H2,1-4H3,(H,22,27).
What are the key properties of ethyl 4-[[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 24761610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).