1-(3-bromophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea

C22H26BrN5O2 — CID 50792267

IUPAC1-(3-bromophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea
SMILESCCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)Nc3cccc(Br)c3)cc21
InChIInChI=1S/C22H26BrN5O2/c1-3-27-19-13-17(25-21(29)24-16-9-7-8-15(23)12-16)18(26-10-5-6-11-26)14-20(19)28(4-2)22(27)30/h7-9,12-14H,3-6,10-11H2,1-2H3,(H2,24,25,29)
InChIKeyOGTJTMMCKGDUQC-UHFFFAOYSA-N
MW472.39 g/mol
LogP4.85
Rot. Bonds5

About 1-(3-bromophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea

1-(3-bromophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea (PubChem CID 50792267) has the molecular formula C22H26BrN5O2 and a molecular weight of 472.39 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea
PubChem CID50792267
Molecular FormulaC22H26BrN5O2
Molecular Weight472.39 g/mol
Exact Mass471.13
IUPAC Name1-(3-bromophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea
SMILESCCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)Nc3cccc(Br)c3)cc21
InChIInChI=1S/C22H26BrN5O2/c1-3-27-19-13-17(25-21(29)24-16-9-7-8-15(23)12-16)18(26-10-5-6-11-26)14-20(19)28(4-2)22(27)30/h7-9,12-14H,3-6,10-11H2,1-2H3,(H2,24,25,29)
InChIKeyOGTJTMMCKGDUQC-UHFFFAOYSA-N
XLogP4.85
TPSA71.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.39
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-piperidin-1-ylbenzimidazol-5-yl)-3-(4-ethoxyphenyl)urea
CID 46249182
N-[3-[(3-bromophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
CID 46326353
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-pyrrolidin-1-ylbenzimidazol-5-yl)-3-[(3-fluorophenyl)methyl]urea
CID 50792297
methyl 3-[(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)amino]-3-oxopropanoate
CID 22433362
1-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-(3-methylsulfanylphenyl)urea
CID 50792008
N-(3-bromophenyl)-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 26465653
1-(3-bromophenyl)-3-(2-ethyl-6-methylphenyl)urea
CID 108870117

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea?
The IUPAC name of 1-(3-bromophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea (CID 50792267) is 1-(3-bromophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea.
What is the SMILES notation for 1-(3-bromophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea?
The canonical SMILES for 1-(3-bromophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea is CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)Nc3cccc(Br)c3)cc21.
What is the InChIKey of 1-(3-bromophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea?
The InChIKey is OGTJTMMCKGDUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN5O2/c1-3-27-19-13-17(25-21(29)24-16-9-7-8-15(23)12-16)18(26-10-5-6-11-26)14-20(19)28(4-2)22(27)30/h7-9,12-14H,3-6,10-11H2,1-2H3,(H2,24,25,29).
What are the key properties of 1-(3-bromophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea?
1-(3-bromophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea has a molecular weight of 472.39 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea is sourced from PubChem (CID 50792267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).