1-(3-bromophenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]ethyl]urea

C21H22BrN5O2 — CID 50833018

IUPAC1-(3-bromophenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]ethyl]urea
SMILESO=C(NCCn1cnc2cc(C(=O)N3CCCC3)ccc21)Nc1cccc(Br)c1
InChIInChI=1S/C21H22BrN5O2/c22-16-4-3-5-17(13-16)25-21(29)23-8-11-27-14-24-18-12-15(6-7-19(18)27)20(28)26-9-1-2-10-26/h3-7,12-14H,1-2,8-11H2,(H2,23,25,29)
InChIKeyWSHSJFOXFJQMNE-UHFFFAOYSA-N
MW456.34 g/mol
LogP3.86
Rot. Bonds5

About 1-(3-bromophenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]ethyl]urea

1-(3-bromophenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]ethyl]urea (PubChem CID 50833018) has the molecular formula C21H22BrN5O2 and a molecular weight of 456.34 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]ethyl]urea
PubChem CID50833018
Molecular FormulaC21H22BrN5O2
Molecular Weight456.34 g/mol
Exact Mass455.10
IUPAC Name1-(3-bromophenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]ethyl]urea
SMILESO=C(NCCn1cnc2cc(C(=O)N3CCCC3)ccc21)Nc1cccc(Br)c1
InChIInChI=1S/C21H22BrN5O2/c22-16-4-3-5-17(13-16)25-21(29)23-8-11-27-14-24-18-12-15(6-7-19(18)27)20(28)26-9-1-2-10-26/h3-7,12-14H,1-2,8-11H2,(H2,23,25,29)
InChIKeyWSHSJFOXFJQMNE-UHFFFAOYSA-N
XLogP3.86
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methoxyphenyl)-3-[2-[5-(piperidine-1-carbonyl)benzimidazol-1-yl]ethyl]urea
CID 20974932
1-(4-fluorophenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]ethyl]urea
CID 20974888
1-(4-chlorophenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]ethyl]urea
CID 20974867
1-(2-ethylphenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]ethyl]urea
CID 20974914
1-[2-[5-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 20974870
methyl 2-[2-[5-(piperidine-1-carbonyl)benzimidazol-1-yl]ethylcarbamoylamino]benzoate
CID 20974931
1-[2-[(3-fluorophenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide
CID 20974974
1-[2-[(4-bromophenyl)carbamoylamino]ethyl]-N,N-diethylbenzimidazole-5-carboxamide
CID 20974969
1-(4-bromo-3-methylphenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethyl]urea
CID 53120969
3-[[3-(piperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid
CID 122077035
N-(3-chloro-2-methylphenyl)-1-[2-(propan-2-ylcarbamoylamino)ethyl]benzimidazole-5-carboxamide
CID 50849196
1-[2-(4-tert-butylphenyl)ethyl]-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 110304367

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]ethyl]urea?
The IUPAC name of 1-(3-bromophenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]ethyl]urea (CID 50833018) is 1-(3-bromophenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]ethyl]urea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]ethyl]urea?
The canonical SMILES for 1-(3-bromophenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]ethyl]urea is O=C(NCCn1cnc2cc(C(=O)N3CCCC3)ccc21)Nc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]ethyl]urea?
The InChIKey is WSHSJFOXFJQMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O2/c22-16-4-3-5-17(13-16)25-21(29)23-8-11-27-14-24-18-12-15(6-7-19(18)27)20(28)26-9-1-2-10-26/h3-7,12-14H,1-2,8-11H2,(H2,23,25,29).
What are the key properties of 1-(3-bromophenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]ethyl]urea?
1-(3-bromophenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]ethyl]urea has a molecular weight of 456.34 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]ethyl]urea is sourced from PubChem (CID 50833018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).