methyl N-[6-[4-[(3-bromophenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate

C22H18BrN5O4 — CID 10163749

IUPACmethyl N-[6-[4-[(3-bromophenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cccc(Br)c4)cc3)cc2[nH]1
InChIInChI=1S/C22H18BrN5O4/c1-31-22(30)28-20-26-18-10-9-17(12-19(18)27-20)32-16-7-5-14(6-8-16)24-21(29)25-15-4-2-3-13(23)11-15/h2-12H,1H3,(H2,24,25,29)(H2,26,27,28,30)
InChIKeyMZWXPLVBKPHKNC-UHFFFAOYSA-N
MW496.32 g/mol
LogP5.94
Rot. Bonds5

About methyl N-[6-[4-[(3-bromophenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[4-[(3-bromophenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate (PubChem CID 10163749) has the molecular formula C22H18BrN5O4 and a molecular weight of 496.32 g/mol. Its IUPAC name is methyl N-[6-[4-[(3-bromophenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[4-[(3-bromophenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate
PubChem CID10163749
Molecular FormulaC22H18BrN5O4
Molecular Weight496.32 g/mol
Exact Mass495.05
IUPAC Namemethyl N-[6-[4-[(3-bromophenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cccc(Br)c4)cc3)cc2[nH]1
InChIInChI=1S/C22H18BrN5O4/c1-31-22(30)28-20-26-18-10-9-17(12-19(18)27-20)32-16-7-5-14(6-8-16)24-21(29)25-15-4-2-3-13(23)11-15/h2-12H,1H3,(H2,24,25,29)(H2,26,27,28,30)
InChIKeyMZWXPLVBKPHKNC-UHFFFAOYSA-N
XLogP5.94
TPSA117.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.32
LogP ≤ 55.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

Oxibendazole
CID 4622
Methyl (5-{4-[({[2-Fluoro-5-(Trifluoromethyl)phenyl]amino}carbonyl)amino]phenoxy}-1h-Benzimidazol-2-Yl)carbamate
CID 9935852
methyl N-[6-(4-{[(3-ethylphenyl)carbamoyl]amino}phenoxy)-1H-1,3-benzodiazol-2-yl]carbamate
CID 10160775
methyl N-[6-(4-{[(2,5-difluorophenyl)carbamoyl]amino}phenoxy)-1H-1,3-benzodiazol-2-yl]carbamate
CID 10161259
methyl N-{6-[4-({[3-(methylsulfanyl)phenyl]carbamoyl}amino)phenoxy]-1H-1,3-benzodiazol-2-yl}carbamate
CID 10183216
Benzimidazole-urea, 16
CID 10184615
methyl N-(5-(4-((3-chlorophenyl)aminocarbonylamino)phenoxy)-1H-benzimidazol-2-yl)carbamate
CID 10204357
Benzimidazole-urea, 23
CID 10229632
Benzimidazole-urea, 30
CID 10300768
Benzimidazole-thiourea, 27
CID 17755642
methyl N-(6-phenoxy-1H-benzimidazol-2-yl)carbamate
CID 10636692
Carbamic acid, (oxybis(1H-benzimidazole-5,2-diyl))bis-, dimethyl ester
CID 399813

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[4-[(3-bromophenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[4-[(3-bromophenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate (CID 10163749) is methyl N-[6-[4-[(3-bromophenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[4-[(3-bromophenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[4-[(3-bromophenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cccc(Br)c4)cc3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[4-[(3-bromophenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is MZWXPLVBKPHKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN5O4/c1-31-22(30)28-20-26-18-10-9-17(12-19(18)27-20)32-16-7-5-14(6-8-16)24-21(29)25-15-4-2-3-13(23)11-15/h2-12H,1H3,(H2,24,25,29)(H2,26,27,28,30).
What are the key properties of methyl N-[6-[4-[(3-bromophenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[4-[(3-bromophenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 496.32 g/mol, XLogP of 5.94, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[4-[(3-bromophenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 10163749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).