1-(4-bromo-3-methylphenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethyl]urea

C21H23BrN6O2 — CID 53120969

IUPAC1-(4-bromo-3-methylphenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethyl]urea
SMILESCc1cc(NC(=O)NCCn2nnc3cc(C(=O)N4CCCC4)ccc32)ccc1Br
InChIInChI=1S/C21H23BrN6O2/c1-14-12-16(5-6-17(14)22)24-21(30)23-8-11-28-19-7-4-15(13-18(19)25-26-28)20(29)27-9-2-3-10-27/h4-7,12-13H,2-3,8-11H2,1H3,(H2,23,24,30)
InChIKeyYFEVLMIGOHJMDE-UHFFFAOYSA-N
MW471.36 g/mol
LogP3.56
Rot. Bonds5

About 1-(4-bromo-3-methylphenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethyl]urea

1-(4-bromo-3-methylphenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethyl]urea (PubChem CID 53120969) has the molecular formula C21H23BrN6O2 and a molecular weight of 471.36 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethyl]urea
PubChem CID53120969
Molecular FormulaC21H23BrN6O2
Molecular Weight471.36 g/mol
Exact Mass470.11
IUPAC Name1-(4-bromo-3-methylphenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethyl]urea
SMILESCc1cc(NC(=O)NCCn2nnc3cc(C(=O)N4CCCC4)ccc32)ccc1Br
InChIInChI=1S/C21H23BrN6O2/c1-14-12-16(5-6-17(14)22)24-21(30)23-8-11-28-19-7-4-15(13-18(19)25-26-28)20(29)27-9-2-3-10-27/h4-7,12-13H,2-3,8-11H2,1H3,(H2,23,24,30)
InChIKeyYFEVLMIGOHJMDE-UHFFFAOYSA-N
XLogP3.56
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 53085163
1-[2-[(4-bromophenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide
CID 53121111
ethyl 4-[[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethylcarbamoylamino]methyl]cyclohexane-1-carboxylate
CID 53085172
N-cyclopentyl-1-[2-[(3,5-dimethylphenyl)carbamoylamino]ethyl]benzotriazole-5-carboxamide
CID 53121155
ethyl 4-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate
CID 53121107
N-(3-chloro-4-methylphenyl)-4-(1-ethylbenzotriazole-5-carbonyl)piperazine-1-carboxamide
CID 60557574
1-(3-bromophenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]ethyl]urea
CID 50833018
1-[2-(phenylcarbamoylamino)ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide
CID 53121084
N-cyclopentyl-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]benzotriazole-5-carboxamide
CID 53121165
N,N-diethyl-1-[2-(phenylcarbamoylamino)ethyl]benzotriazole-5-carboxamide
CID 53121059
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethyl]urea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethyl]urea (CID 53120969) is 1-(4-bromo-3-methylphenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethyl]urea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethyl]urea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethyl]urea is Cc1cc(NC(=O)NCCn2nnc3cc(C(=O)N4CCCC4)ccc32)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethyl]urea?
The InChIKey is YFEVLMIGOHJMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN6O2/c1-14-12-16(5-6-17(14)22)24-21(30)23-8-11-28-19-7-4-15(13-18(19)25-26-28)20(29)27-9-2-3-10-27/h4-7,12-13H,2-3,8-11H2,1H3,(H2,23,24,30).
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethyl]urea?
1-(4-bromo-3-methylphenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethyl]urea has a molecular weight of 471.36 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethyl]urea is sourced from PubChem (CID 53120969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).