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

C16H21Cl2NO3 — CID 95859194

IUPAC2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-(2-methoxyethyl)-2-methylpropanamide
SMILESCOCCNC(=O)C(C)(C)Oc1ccc([C@@H]2CC2(Cl)Cl)cc1
InChIInChI=1S/C16H21Cl2NO3/c1-15(2,14(20)19-8-9-21-3)22-12-6-4-11(5-7-12)13-10-16(13,17)18/h4-7,13H,8-10H2,1-3H3,(H,19,20)/t13-/m0/s1
InChIKeyCGNLSQCFDMTZBN-ZDUSSCGKSA-N
MW346.25 g/mol
LogP3.27
Rot. Bonds7

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

2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-(2-methoxyethyl)-2-methylpropanamide (PubChem CID 95859194) has the molecular formula C16H21Cl2NO3 and a molecular weight of 346.25 g/mol. Its IUPAC name is 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-(2-methoxyethyl)-2-methylpropanamide.

Molecular Properties

Compound Name2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-(2-methoxyethyl)-2-methylpropanamide
PubChem CID95859194
Molecular FormulaC16H21Cl2NO3
Molecular Weight346.25 g/mol
Exact Mass345.09
IUPAC Name2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-(2-methoxyethyl)-2-methylpropanamide
SMILESCOCCNC(=O)C(C)(C)Oc1ccc([C@@H]2CC2(Cl)Cl)cc1
InChIInChI=1S/C16H21Cl2NO3/c1-15(2,14(20)19-8-9-21-3)22-12-6-4-11(5-7-12)13-10-16(13,17)18/h4-7,13H,8-10H2,1-3H3,(H,19,20)/t13-/m0/s1
InChIKeyCGNLSQCFDMTZBN-ZDUSSCGKSA-N
XLogP3.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methoxyethyl)-2-methylpropanamide?
The IUPAC name of 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-(2-methoxyethyl)-2-methylpropanamide (CID 95859194) is 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-(2-methoxyethyl)-2-methylpropanamide.
What is the SMILES notation for 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-(2-methoxyethyl)-2-methylpropanamide?
The canonical SMILES for 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-(2-methoxyethyl)-2-methylpropanamide is COCCNC(=O)C(C)(C)Oc1ccc([C@@H]2CC2(Cl)Cl)cc1.
What is the InChIKey of 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-(2-methoxyethyl)-2-methylpropanamide?
The InChIKey is CGNLSQCFDMTZBN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21Cl2NO3/c1-15(2,14(20)19-8-9-21-3)22-12-6-4-11(5-7-12)13-10-16(13,17)18/h4-7,13H,8-10H2,1-3H3,(H,19,20)/t13-/m0/s1.
What are the key properties of 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-(2-methoxyethyl)-2-methylpropanamide?
2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-(2-methoxyethyl)-2-methylpropanamide has a molecular weight of 346.25 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-(2-methoxyethyl)-2-methylpropanamide is sourced from PubChem (CID 95859194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).