N-(1H-benzimidazol-2-ylmethyl)-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide

C21H21Cl2N3O2 — CID 71829190

IUPACN-(1H-benzimidazol-2-ylmethyl)-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide
SMILESCC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C21H21Cl2N3O2/c1-20(2,28-14-9-7-13(8-10-14)15-11-21(15,22)23)19(27)24-12-18-25-16-5-3-4-6-17(16)26-18/h3-10,15H,11-12H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyWIIRGMSVTZRPOR-UHFFFAOYSA-N
MW418.32 g/mol
LogP4.70
Rot. Bonds6

About N-(1H-benzimidazol-2-ylmethyl)-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide

N-(1H-benzimidazol-2-ylmethyl)-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide (PubChem CID 71829190) has the molecular formula C21H21Cl2N3O2 and a molecular weight of 418.32 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide
PubChem CID71829190
Molecular FormulaC21H21Cl2N3O2
Molecular Weight418.32 g/mol
Exact Mass417.10
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide
SMILESCC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C21H21Cl2N3O2/c1-20(2,28-14-9-7-13(8-10-14)15-11-21(15,22)23)19(27)24-12-18-25-16-5-3-4-6-17(16)26-18/h3-10,15H,11-12H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyWIIRGMSVTZRPOR-UHFFFAOYSA-N
XLogP4.70
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide (CID 71829190) is N-(1H-benzimidazol-2-ylmethyl)-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide is CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)NCc1nc2ccccc2[nH]1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide?
The InChIKey is WIIRGMSVTZRPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O2/c1-20(2,28-14-9-7-13(8-10-14)15-11-21(15,22)23)19(27)24-12-18-25-16-5-3-4-6-17(16)26-18/h3-10,15H,11-12H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide?
N-(1H-benzimidazol-2-ylmethyl)-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide has a molecular weight of 418.32 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide is sourced from PubChem (CID 71829190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).