methyl 2-[2-[5-(piperidine-1-carbonyl)benzimidazol-1-yl]ethylcarbamoylamino]benzoate

C24H27N5O4 — CID 20974931

IUPACmethyl 2-[2-[5-(piperidine-1-carbonyl)benzimidazol-1-yl]ethylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NCCn1cnc2cc(C(=O)N3CCCCC3)ccc21
InChIInChI=1S/C24H27N5O4/c1-33-23(31)18-7-3-4-8-19(18)27-24(32)25-11-14-29-16-26-20-15-17(9-10-21(20)29)22(30)28-12-5-2-6-13-28/h3-4,7-10,15-16H,2,5-6,11-14H2,1H3,(H2,25,27,32)
InChIKeyUJNPWDWKTZMBNE-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.27
Rot. Bonds6

About methyl 2-[2-[5-(piperidine-1-carbonyl)benzimidazol-1-yl]ethylcarbamoylamino]benzoate

methyl 2-[2-[5-(piperidine-1-carbonyl)benzimidazol-1-yl]ethylcarbamoylamino]benzoate (PubChem CID 20974931) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is methyl 2-[2-[5-(piperidine-1-carbonyl)benzimidazol-1-yl]ethylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[5-(piperidine-1-carbonyl)benzimidazol-1-yl]ethylcarbamoylamino]benzoate
PubChem CID20974931
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Namemethyl 2-[2-[5-(piperidine-1-carbonyl)benzimidazol-1-yl]ethylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NCCn1cnc2cc(C(=O)N3CCCCC3)ccc21
InChIInChI=1S/C24H27N5O4/c1-33-23(31)18-7-3-4-8-19(18)27-24(32)25-11-14-29-16-26-20-15-17(9-10-21(20)29)22(30)28-12-5-2-6-13-28/h3-4,7-10,15-16H,2,5-6,11-14H2,1H3,(H2,25,27,32)
InChIKeyUJNPWDWKTZMBNE-UHFFFAOYSA-N
XLogP3.27
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-(3-bromophenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]ethyl]urea
CID 50833018
1-[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 53085163
methyl 2-[[2-(piperidine-1-carbonyl)pyridine-4-carbonyl]amino]benzoate
CID 109081318
N-(3-chloro-2-methylphenyl)-1-[2-(propan-2-ylcarbamoylamino)ethyl]benzimidazole-5-carboxamide
CID 50849196
1-propyl-3-[2-(pyrrolidine-1-carbonyl)phenyl]urea
CID 47201043
1-[2-[(3-fluorophenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide
CID 20974974
1-(2-ethylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzimidazol-1-yl]ethyl]urea
CID 50846879

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[5-(piperidine-1-carbonyl)benzimidazol-1-yl]ethylcarbamoylamino]benzoate?
The IUPAC name of methyl 2-[2-[5-(piperidine-1-carbonyl)benzimidazol-1-yl]ethylcarbamoylamino]benzoate (CID 20974931) is methyl 2-[2-[5-(piperidine-1-carbonyl)benzimidazol-1-yl]ethylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[2-[5-(piperidine-1-carbonyl)benzimidazol-1-yl]ethylcarbamoylamino]benzoate?
The canonical SMILES for methyl 2-[2-[5-(piperidine-1-carbonyl)benzimidazol-1-yl]ethylcarbamoylamino]benzoate is COC(=O)c1ccccc1NC(=O)NCCn1cnc2cc(C(=O)N3CCCCC3)ccc21.
What is the InChIKey of methyl 2-[2-[5-(piperidine-1-carbonyl)benzimidazol-1-yl]ethylcarbamoylamino]benzoate?
The InChIKey is UJNPWDWKTZMBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-33-23(31)18-7-3-4-8-19(18)27-24(32)25-11-14-29-16-26-20-15-17(9-10-21(20)29)22(30)28-12-5-2-6-13-28/h3-4,7-10,15-16H,2,5-6,11-14H2,1H3,(H2,25,27,32).
What are the key properties of methyl 2-[2-[5-(piperidine-1-carbonyl)benzimidazol-1-yl]ethylcarbamoylamino]benzoate?
methyl 2-[2-[5-(piperidine-1-carbonyl)benzimidazol-1-yl]ethylcarbamoylamino]benzoate has a molecular weight of 449.51 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[5-(piperidine-1-carbonyl)benzimidazol-1-yl]ethylcarbamoylamino]benzoate is sourced from PubChem (CID 20974931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).