3H-benzimidazol-5-amine;N-(3H-benzimidazol-5-yl)-2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]acetamide

C29H21Cl2N7O3 — CID 159938899

IUPAC3H-benzimidazol-5-amine;N-(3H-benzimidazol-5-yl)-2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]acetamide
SMILESN#Cc1cc(Cl)cc(Oc2cc(Cl)cc(OCC(=O)Nc3ccc4nc[nH]c4c3)c2)c1.Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C22H14Cl2N4O3.C7H7N3/c23-14-3-13(10-25)4-18(6-14)31-19-7-15(24)5-17(9-19)30-11-22(29)28-16-1-2-20-21(8-16)27-12-26-20;8-5-1-2-6-7(3-5)10-4-9-6/h1-9,12H,11H2,(H,26,27)(H,28,29);1-4H,8H2,(H,9,10)
InChIKeyOAPQLGBRTFUXAE-UHFFFAOYSA-N
MW586.44 g/mol
LogP6.70
Rot. Bonds6

About 3H-benzimidazol-5-amine;N-(3H-benzimidazol-5-yl)-2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]acetamide

3H-benzimidazol-5-amine;N-(3H-benzimidazol-5-yl)-2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]acetamide (PubChem CID 159938899) has the molecular formula C29H21Cl2N7O3 and a molecular weight of 586.44 g/mol. Its IUPAC name is 3H-benzimidazol-5-amine;N-(3H-benzimidazol-5-yl)-2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]acetamide.

Molecular Properties

Compound Name3H-benzimidazol-5-amine;N-(3H-benzimidazol-5-yl)-2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]acetamide
PubChem CID159938899
Molecular FormulaC29H21Cl2N7O3
Molecular Weight586.44 g/mol
Exact Mass585.11
IUPAC Name3H-benzimidazol-5-amine;N-(3H-benzimidazol-5-yl)-2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]acetamide
SMILESN#Cc1cc(Cl)cc(Oc2cc(Cl)cc(OCC(=O)Nc3ccc4nc[nH]c4c3)c2)c1.Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C22H14Cl2N4O3.C7H7N3/c23-14-3-13(10-25)4-18(6-14)31-19-7-15(24)5-17(9-19)30-11-22(29)28-16-1-2-20-21(8-16)27-12-26-20;8-5-1-2-6-7(3-5)10-4-9-6/h1-9,12H,11H2,(H,26,27)(H,28,29);1-4H,8H2,(H,9,10)
InChIKeyOAPQLGBRTFUXAE-UHFFFAOYSA-N
XLogP6.70
TPSA154.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.44
LogP ≤ 56.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(3H-benzimidazol-5-yl)-2-(4-methylphenoxy)acetamide
CID 110724326
2-(4-aminophenoxy)-N-(3-cyano-4-fluorophenyl)acetamide
CID 62317828
2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2,2-dihydroxythiolan-3-yl)acetamide
CID 69160196
N-(3H-benzimidazol-5-yl)carbamoyl chloride
CID 115194411
N-(3-chlorophenyl)-2-(3-cyanophenoxy)acetamide
CID 8933252
N-(3H-benzimidazol-5-yl)-4-hydroxybutanamide
CID 115162816
N-(3H-benzimidazol-5-yl)-2-(ethylamino)acetamide
CID 115157714
1-amino-3-(3H-benzimidazol-5-yl)urea
CID 115192411
N-(4-cyanophenyl)-2-quinoxalin-6-yloxyacetamide
CID 3903681
1-(3H-benzimidazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea
CID 108885972
N-(3,5-dichlorophenyl)-2-[4-(3,5-dimethylphenoxy)phenoxy]acetamide
CID 18870439
N-(3H-benzimidazol-5-yl)-2-cyano-2-methylpropanamide
CID 115174966

Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-amine;N-(3H-benzimidazol-5-yl)-2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]acetamide?
The IUPAC name of 3H-benzimidazol-5-amine;N-(3H-benzimidazol-5-yl)-2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]acetamide (CID 159938899) is 3H-benzimidazol-5-amine;N-(3H-benzimidazol-5-yl)-2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]acetamide.
What is the SMILES notation for 3H-benzimidazol-5-amine;N-(3H-benzimidazol-5-yl)-2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]acetamide?
The canonical SMILES for 3H-benzimidazol-5-amine;N-(3H-benzimidazol-5-yl)-2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]acetamide is N#Cc1cc(Cl)cc(Oc2cc(Cl)cc(OCC(=O)Nc3ccc4nc[nH]c4c3)c2)c1.Nc1ccc2nc[nH]c2c1.
What is the InChIKey of 3H-benzimidazol-5-amine;N-(3H-benzimidazol-5-yl)-2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]acetamide?
The InChIKey is OAPQLGBRTFUXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N4O3.C7H7N3/c23-14-3-13(10-25)4-18(6-14)31-19-7-15(24)5-17(9-19)30-11-22(29)28-16-1-2-20-21(8-16)27-12-26-20;8-5-1-2-6-7(3-5)10-4-9-6/h1-9,12H,11H2,(H,26,27)(H,28,29);1-4H,8H2,(H,9,10).
What are the key properties of 3H-benzimidazol-5-amine;N-(3H-benzimidazol-5-yl)-2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]acetamide?
3H-benzimidazol-5-amine;N-(3H-benzimidazol-5-yl)-2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]acetamide has a molecular weight of 586.44 g/mol, XLogP of 6.70, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-amine;N-(3H-benzimidazol-5-yl)-2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]acetamide is sourced from PubChem (CID 159938899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).