tert-butyl 2-[[4-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]methyl]benzimidazole-1-carboxylate

C26H24Cl2N4O4 — CID 134465949

IUPACtert-butyl 2-[[4-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]methyl]benzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(COc2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)nc2ccccc21
InChIInChI=1S/C26H24Cl2N4O4/c1-26(2,3)36-25(34)32-22-7-5-4-6-21(22)31-23(32)15-35-18-11-8-16(9-12-18)29-24(33)30-17-10-13-19(27)20(28)14-17/h4-14H,15H2,1-3H3,(H2,29,30,33)
InChIKeyUZGRFTJYAQFSGY-UHFFFAOYSA-N
MW527.41 g/mol
LogP7.35
Rot. Bonds5

About tert-butyl 2-[[4-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]methyl]benzimidazole-1-carboxylate

tert-butyl 2-[[4-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]methyl]benzimidazole-1-carboxylate (PubChem CID 134465949) has the molecular formula C26H24Cl2N4O4 and a molecular weight of 527.41 g/mol. Its IUPAC name is tert-butyl 2-[[4-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]methyl]benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]methyl]benzimidazole-1-carboxylate
PubChem CID134465949
Molecular FormulaC26H24Cl2N4O4
Molecular Weight527.41 g/mol
Exact Mass526.12
IUPAC Nametert-butyl 2-[[4-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]methyl]benzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(COc2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)nc2ccccc21
InChIInChI=1S/C26H24Cl2N4O4/c1-26(2,3)36-25(34)32-22-7-5-4-6-21(22)31-23(32)15-35-18-11-8-16(9-12-18)29-24(33)30-17-10-13-19(27)20(28)14-17/h4-14H,15H2,1-3H3,(H2,29,30,33)
InChIKeyUZGRFTJYAQFSGY-UHFFFAOYSA-N
XLogP7.35
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.41
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-(methylaminomethyl)benzimidazole-1-carboxylate
CID 22181895
1-[4-(1,3-benzoxazol-2-ylmethoxy)phenyl]-3-(3,4-dichlorophenyl)urea
CID 134466042
tert-butyl 2-(2-methoxy-2-oxoethyl)benzimidazole-1-carboxylate
CID 129052197
tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]methyl]amino]methyl]benzimidazole-1-carboxylate
CID 54543014
2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-phenylacetamide
CID 17032157
2-(4-chlorophenoxy)-1-[2-(phenoxymethyl)benzimidazol-1-yl]ethanone
CID 10739297
2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-(3-methoxyphenyl)acetamide
CID 17032167
2-[2-[(3,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-(4-methoxyphenyl)acetamide
CID 51066936
2-naphthalen-2-yloxy-1-[2-(naphthalen-2-yloxymethyl)benzimidazol-1-yl]ethanone
CID 23990384
tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 10624700
1-(3,4-dichlorophenyl)-3-(4-hydroxyphenyl)urea
CID 639709
2-[2-[(4-chloro-3-methylphenoxy)methyl]benzimidazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 17032137

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]methyl]benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-[[4-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]methyl]benzimidazole-1-carboxylate (CID 134465949) is tert-butyl 2-[[4-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]methyl]benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]methyl]benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]methyl]benzimidazole-1-carboxylate is CC(C)(C)OC(=O)n1c(COc2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)nc2ccccc21.
What is the InChIKey of tert-butyl 2-[[4-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]methyl]benzimidazole-1-carboxylate?
The InChIKey is UZGRFTJYAQFSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N4O4/c1-26(2,3)36-25(34)32-22-7-5-4-6-21(22)31-23(32)15-35-18-11-8-16(9-12-18)29-24(33)30-17-10-13-19(27)20(28)14-17/h4-14H,15H2,1-3H3,(H2,29,30,33).
What are the key properties of tert-butyl 2-[[4-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]methyl]benzimidazole-1-carboxylate?
tert-butyl 2-[[4-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]methyl]benzimidazole-1-carboxylate has a molecular weight of 527.41 g/mol, XLogP of 7.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]methyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 134465949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).