2-(4-butan-2-ylphenoxy)-N-(3-chloro-4-pyrrolidin-1-ylphenyl)acetamide

C22H27ClN2O2 — CID 19629925

IUPAC2-(4-butan-2-ylphenoxy)-N-(3-chloro-4-pyrrolidin-1-ylphenyl)acetamide
SMILESCCC(C)c1ccc(OCC(=O)Nc2ccc(N3CCCC3)c(Cl)c2)cc1
InChIInChI=1S/C22H27ClN2O2/c1-3-16(2)17-6-9-19(10-7-17)27-15-22(26)24-18-8-11-21(20(23)14-18)25-12-4-5-13-25/h6-11,14,16H,3-5,12-13,15H2,1-2H3,(H,24,26)
InChIKeyPVTOGASLBXGEHF-UHFFFAOYSA-N
MW386.92 g/mol
LogP5.47
Rot. Bonds7

About 2-(4-butan-2-ylphenoxy)-N-(3-chloro-4-pyrrolidin-1-ylphenyl)acetamide

2-(4-butan-2-ylphenoxy)-N-(3-chloro-4-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 19629925) has the molecular formula C22H27ClN2O2 and a molecular weight of 386.92 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenoxy)-N-(3-chloro-4-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-butan-2-ylphenoxy)-N-(3-chloro-4-pyrrolidin-1-ylphenyl)acetamide
PubChem CID19629925
Molecular FormulaC22H27ClN2O2
Molecular Weight386.92 g/mol
Exact Mass386.18
IUPAC Name2-(4-butan-2-ylphenoxy)-N-(3-chloro-4-pyrrolidin-1-ylphenyl)acetamide
SMILESCCC(C)c1ccc(OCC(=O)Nc2ccc(N3CCCC3)c(Cl)c2)cc1
InChIInChI=1S/C22H27ClN2O2/c1-3-16(2)17-6-9-19(10-7-17)27-15-22(26)24-18-8-11-21(20(23)14-18)25-12-4-5-13-25/h6-11,14,16H,3-5,12-13,15H2,1-2H3,(H,24,26)
InChIKeyPVTOGASLBXGEHF-UHFFFAOYSA-N
XLogP5.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.92
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(4-butan-2-ylphenoxy)-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide
CID 19631195
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 4593744
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-naphthalen-2-yloxyacetamide
CID 21212389
2-(4-chloro-3,5-dimethylphenoxy)-N-(3-chloro-4-piperidin-1-ylphenyl)acetamide
CID 1048171
2-(4-butan-2-ylphenoxy)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 22777363
N-(3-chloro-4-piperidin-1-ylphenyl)-2-methoxyacetamide
CID 47296916
2-[4-[(2R)-butan-2-yl]phenoxy]-N-(4-iodophenyl)acetamide
CID 1336727
2-(4-butan-2-ylphenoxy)-N-(9,10-dioxoanthracen-2-yl)acetamide
CID 22776102
N-(3-chloro-4-morpholin-4-ylphenyl)-2-(4-methylphenoxy)acetamide
CID 1114490
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-phenoxyacetamide
CID 2995302
N-[4-[2-(4-butan-2-ylanilino)-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 78904121
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-(2,4-dichloro-6-methylphenoxy)acetamide
CID 4043146

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylphenoxy)-N-(3-chloro-4-pyrrolidin-1-ylphenyl)acetamide?
The IUPAC name of 2-(4-butan-2-ylphenoxy)-N-(3-chloro-4-pyrrolidin-1-ylphenyl)acetamide (CID 19629925) is 2-(4-butan-2-ylphenoxy)-N-(3-chloro-4-pyrrolidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-(4-butan-2-ylphenoxy)-N-(3-chloro-4-pyrrolidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-(4-butan-2-ylphenoxy)-N-(3-chloro-4-pyrrolidin-1-ylphenyl)acetamide is CCC(C)c1ccc(OCC(=O)Nc2ccc(N3CCCC3)c(Cl)c2)cc1.
What is the InChIKey of 2-(4-butan-2-ylphenoxy)-N-(3-chloro-4-pyrrolidin-1-ylphenyl)acetamide?
The InChIKey is PVTOGASLBXGEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O2/c1-3-16(2)17-6-9-19(10-7-17)27-15-22(26)24-18-8-11-21(20(23)14-18)25-12-4-5-13-25/h6-11,14,16H,3-5,12-13,15H2,1-2H3,(H,24,26).
What are the key properties of 2-(4-butan-2-ylphenoxy)-N-(3-chloro-4-pyrrolidin-1-ylphenyl)acetamide?
2-(4-butan-2-ylphenoxy)-N-(3-chloro-4-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 386.92 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylphenoxy)-N-(3-chloro-4-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 19629925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).