methyl 3-[(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)amino]-3-oxopropanoate

C19H26N4O4 — CID 22433362

IUPACmethyl 3-[(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)amino]-3-oxopropanoate
SMILESCCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)CC(=O)OC)cc21
InChIInChI=1S/C19H26N4O4/c1-4-22-15-10-13(20-17(24)12-18(25)27-3)14(21-8-6-7-9-21)11-16(15)23(5-2)19(22)26/h10-11H,4-9,12H2,1-3H3,(H,20,24)
InChIKeyGTSLBZRHYABYLN-UHFFFAOYSA-N
MW374.44 g/mol
LogP1.94
Rot. Bonds6

About methyl 3-[(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)amino]-3-oxopropanoate

methyl 3-[(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)amino]-3-oxopropanoate (PubChem CID 22433362) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is methyl 3-[(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)amino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)amino]-3-oxopropanoate
PubChem CID22433362
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Namemethyl 3-[(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)amino]-3-oxopropanoate
SMILESCCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)CC(=O)OC)cc21
InChIInChI=1S/C19H26N4O4/c1-4-22-15-10-13(20-17(24)12-18(25)27-3)14(21-8-6-7-9-21)11-16(15)23(5-2)19(22)26/h10-11H,4-9,12H2,1-3H3,(H,20,24)
InChIKeyGTSLBZRHYABYLN-UHFFFAOYSA-N
XLogP1.94
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-diethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-3-propylurea
CID 50792137
1-butan-2-yl-3-(1,3-diethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)urea
CID 50792101
1-(1,3-diethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-3-(4-ethoxyphenyl)urea
CID 46249182
5-amino-1,3-diethyl-6-pyrrolidin-1-ylbenzimidazol-2-one
CID 28908476
1-(3-bromophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea
CID 50792267
1-(1,3-diethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-3-(3-methylphenyl)urea
CID 50792175
1-(3-chloro-4-methylphenyl)-3-(1,3-diethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)urea
CID 46339801
1-(3-chloro-4-fluorophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea
CID 50792306
1-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-[(3-fluorophenyl)methyl]urea
CID 50792297
N-(1,4-diethyl-2,3-dioxo-7-piperidin-1-ylquinoxalin-6-yl)-2-methoxybenzamide
CID 15990188
2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 46419716
methyl 4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butanoate
CID 108808751

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)amino]-3-oxopropanoate?
The IUPAC name of methyl 3-[(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)amino]-3-oxopropanoate (CID 22433362) is methyl 3-[(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)amino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)amino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)amino]-3-oxopropanoate is CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)CC(=O)OC)cc21.
What is the InChIKey of methyl 3-[(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)amino]-3-oxopropanoate?
The InChIKey is GTSLBZRHYABYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-4-22-15-10-13(20-17(24)12-18(25)27-3)14(21-8-6-7-9-21)11-16(15)23(5-2)19(22)26/h10-11H,4-9,12H2,1-3H3,(H,20,24).
What are the key properties of methyl 3-[(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)amino]-3-oxopropanoate?
methyl 3-[(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)amino]-3-oxopropanoate has a molecular weight of 374.44 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)amino]-3-oxopropanoate is sourced from PubChem (CID 22433362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).