(2S)-2-(3,5-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide

C21H26N2O2 — CID 100506199

IUPAC(2S)-2-(3,5-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
SMILESCc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C21H26N2O2/c1-15-12-16(2)14-20(13-15)25-17(3)21(24)22-18-6-8-19(9-7-18)23-10-4-5-11-23/h6-9,12-14,17H,4-5,10-11H2,1-3H3,(H,22,24)/t17-/m0/s1
InChIKeyDJDSCZGVMFKWST-KRWDZBQOSA-N
MW338.45 g/mol
LogP4.31
Rot. Bonds5

About (2S)-2-(3,5-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide

(2S)-2-(3,5-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide (PubChem CID 100506199) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (2S)-2-(3,5-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3,5-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
PubChem CID100506199
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name(2S)-2-(3,5-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
SMILESCc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C21H26N2O2/c1-15-12-16(2)14-20(13-15)25-17(3)21(24)22-18-6-8-19(9-7-18)23-10-4-5-11-23/h6-9,12-14,17H,4-5,10-11H2,1-3H3,(H,22,24)/t17-/m0/s1
InChIKeyDJDSCZGVMFKWST-KRWDZBQOSA-N
XLogP4.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.31
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-methylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 133166686
(2S)-2-(3,5-dimethoxyphenoxy)-N-(4-piperidin-1-ylphenyl)propanamide
CID 7550636
(2R)-2-(3,4-dimethylphenoxy)-N-(4-piperidin-1-ylphenyl)propanamide
CID 95077718
2-phenoxy-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 51157992
2-(4-bromophenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 133166744
(2R)-2-(4-fluorophenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 8002204
(2R)-2-(2,5-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100504761
N-[4-(azepan-1-yl)phenyl]-2-(4-chlorophenoxy)propanamide
CID 18291163
2-(4-chlorophenoxy)-N-(4-piperidin-1-ylphenyl)propanamide
CID 18268297
2-(3,5-dimethylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 17106280
2-(5-methyl-2-propan-2-ylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 133166790
(2S)-2-(5-methyl-2-propan-2-ylphenoxy)-N-(4-piperidin-1-ylphenyl)propanamide
CID 100516543

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide?
The IUPAC name of (2S)-2-(3,5-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide (CID 100506199) is (2S)-2-(3,5-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(3,5-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide?
The canonical SMILES for (2S)-2-(3,5-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide is Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccc(N3CCCC3)cc2)c1.
What is the InChIKey of (2S)-2-(3,5-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide?
The InChIKey is DJDSCZGVMFKWST-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-15-12-16(2)14-20(13-15)25-17(3)21(24)22-18-6-8-19(9-7-18)23-10-4-5-11-23/h6-9,12-14,17H,4-5,10-11H2,1-3H3,(H,22,24)/t17-/m0/s1.
What are the key properties of (2S)-2-(3,5-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide?
(2S)-2-(3,5-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide has a molecular weight of 338.45 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,5-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide is sourced from PubChem (CID 100506199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).