2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-(2-imidazol-1-ylethyl)-2-methylpropanamide

C18H21Cl2N3O2 — CID 124879616

IUPAC2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-(2-imidazol-1-ylethyl)-2-methylpropanamide
SMILESCC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)NCCn1ccnc1
InChIInChI=1S/C18H21Cl2N3O2/c1-17(2,16(24)22-8-10-23-9-7-21-12-23)25-14-5-3-13(4-6-14)15-11-18(15,19)20/h3-7,9,12,15H,8,10-11H2,1-2H3,(H,22,24)/t15-/m0/s1
InChIKeyUWXLUNSWXISJEV-HNNXBMFYSA-N
MW382.29 g/mol
LogP3.52
Rot. Bonds7

About 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-(2-imidazol-1-ylethyl)-2-methylpropanamide

2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-(2-imidazol-1-ylethyl)-2-methylpropanamide (PubChem CID 124879616) has the molecular formula C18H21Cl2N3O2 and a molecular weight of 382.29 g/mol. Its IUPAC name is 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-(2-imidazol-1-ylethyl)-2-methylpropanamide.

Molecular Properties

Compound Name2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-(2-imidazol-1-ylethyl)-2-methylpropanamide
PubChem CID124879616
Molecular FormulaC18H21Cl2N3O2
Molecular Weight382.29 g/mol
Exact Mass381.10
IUPAC Name2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-(2-imidazol-1-ylethyl)-2-methylpropanamide
SMILESCC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)NCCn1ccnc1
InChIInChI=1S/C18H21Cl2N3O2/c1-17(2,16(24)22-8-10-23-9-7-21-12-23)25-14-5-3-13(4-6-14)15-11-18(15,19)20/h3-7,9,12,15H,8,10-11H2,1-2H3,(H,22,24)/t15-/m0/s1
InChIKeyUWXLUNSWXISJEV-HNNXBMFYSA-N
XLogP3.52
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-(2-imidazol-1-ylethyl)-2-methylpropanamide?
The IUPAC name of 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-(2-imidazol-1-ylethyl)-2-methylpropanamide (CID 124879616) is 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-(2-imidazol-1-ylethyl)-2-methylpropanamide.
What is the SMILES notation for 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-(2-imidazol-1-ylethyl)-2-methylpropanamide?
The canonical SMILES for 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-(2-imidazol-1-ylethyl)-2-methylpropanamide is CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)NCCn1ccnc1.
What is the InChIKey of 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-(2-imidazol-1-ylethyl)-2-methylpropanamide?
The InChIKey is UWXLUNSWXISJEV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O2/c1-17(2,16(24)22-8-10-23-9-7-21-12-23)25-14-5-3-13(4-6-14)15-11-18(15,19)20/h3-7,9,12,15H,8,10-11H2,1-2H3,(H,22,24)/t15-/m0/s1.
What are the key properties of 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-(2-imidazol-1-ylethyl)-2-methylpropanamide?
2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-(2-imidazol-1-ylethyl)-2-methylpropanamide has a molecular weight of 382.29 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-(2-imidazol-1-ylethyl)-2-methylpropanamide is sourced from PubChem (CID 124879616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).