N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide

C22H23Cl2N3O2 — CID 75465975

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide
SMILESC[C@H](NC(=O)C(C)(C)Oc1ccc(C2CC2(Cl)Cl)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H23Cl2N3O2/c1-13(19-26-17-6-4-5-7-18(17)27-19)25-20(28)21(2,3)29-15-10-8-14(9-11-15)16-12-22(16,23)24/h4-11,13,16H,12H2,1-3H3,(H,25,28)(H,26,27)/t13-,16?/m0/s1
InChIKeyMLQZFZYFTOXQGC-KNVGNIICSA-N
MW432.35 g/mol
LogP5.26
Rot. Bonds6

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

N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide (PubChem CID 75465975) has the molecular formula C22H23Cl2N3O2 and a molecular weight of 432.35 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide
PubChem CID75465975
Molecular FormulaC22H23Cl2N3O2
Molecular Weight432.35 g/mol
Exact Mass431.12
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide
SMILESC[C@H](NC(=O)C(C)(C)Oc1ccc(C2CC2(Cl)Cl)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H23Cl2N3O2/c1-13(19-26-17-6-4-5-7-18(17)27-19)25-20(28)21(2,3)29-15-10-8-14(9-11-15)16-12-22(16,23)24/h4-11,13,16H,12H2,1-3H3,(H,25,28)(H,26,27)/t13-,16?/m0/s1
InChIKeyMLQZFZYFTOXQGC-KNVGNIICSA-N
XLogP5.26
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.35
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide
CID 71829190
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2,2-dimethylpropanamide
CID 751239
2-amino-N-[1-(1H-benzimidazol-2-yl)ethyl]-2-methylpropanamide
CID 110460891
methyl 2-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]-3-methylbutanoate
CID 91820901
N-[1-(1H-benzimidazol-2-yl)ethyl]acetamide
CID 3149717
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2-methylpropanamide
CID 7060732
2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-methylpropanamide
CID 124849335
N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-2-methylpropanamide
CID 97263905
propan-2-yl N-[1-(1H-benzimidazol-2-yl)ethyl]carbamate
CID 62668799
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 751231
1-[1-(1H-benzimidazol-2-yl)ethyl]-3-propan-2-ylurea
CID 23548549
tert-butyl 4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate
CID 39966598

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide (CID 75465975) is N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide is C[C@H](NC(=O)C(C)(C)Oc1ccc(C2CC2(Cl)Cl)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide?
The InChIKey is MLQZFZYFTOXQGC-KNVGNIICSA-N. The full InChI is InChI=1S/C22H23Cl2N3O2/c1-13(19-26-17-6-4-5-7-18(17)27-19)25-20(28)21(2,3)29-15-10-8-14(9-11-15)16-12-22(16,23)24/h4-11,13,16H,12H2,1-3H3,(H,25,28)(H,26,27)/t13-,16?/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide has a molecular weight of 432.35 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide is sourced from PubChem (CID 75465975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).