(2S)-2-(2,4-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide

C22H28N2O2 — CID 100507893

IUPAC(2S)-2-(2,4-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide
SMILESCC[C@H](Oc1ccc(C)cc1C)C(=O)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C22H28N2O2/c1-4-20(26-21-12-7-16(2)15-17(21)3)22(25)23-18-8-10-19(11-9-18)24-13-5-6-14-24/h7-12,15,20H,4-6,13-14H2,1-3H3,(H,23,25)/t20-/m0/s1
InChIKeyKSABQOIDJILGOK-FQEVSTJZSA-N
MW352.48 g/mol
LogP4.70
Rot. Bonds6

About (2S)-2-(2,4-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide

(2S)-2-(2,4-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide (PubChem CID 100507893) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is (2S)-2-(2,4-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-(2,4-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide
PubChem CID100507893
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name(2S)-2-(2,4-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide
SMILESCC[C@H](Oc1ccc(C)cc1C)C(=O)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C22H28N2O2/c1-4-20(26-21-12-7-16(2)15-17(21)3)22(25)23-18-8-10-19(11-9-18)24-13-5-6-14-24/h7-12,15,20H,4-6,13-14H2,1-3H3,(H,23,25)/t20-/m0/s1
InChIKeyKSABQOIDJILGOK-FQEVSTJZSA-N
XLogP4.70
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.70
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

(2R)-2-(2,5-dimethylphenoxy)-N-(4-piperidin-1-ylphenyl)butanamide
CID 100514335
2-(2,4-dimethylphenoxy)-N-(4-methylphenyl)butanamide
CID 53288910
2-(2,5-dimethylphenoxy)-N-(4-morpholin-4-ylphenyl)butanamide
CID 133203327
2-(2,3-dimethylphenoxy)-N-(4-piperidin-1-ylphenyl)butanamide
CID 133166851
(2R)-2-(2,4-dimethylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 99133094
(2S)-2-(2,4-dimethylphenoxy)-N-(4-ethoxyphenyl)butanamide
CID 99133137
2-(4-chloro-3-methylphenoxy)-N-(4-piperidin-1-ylphenyl)butanamide
CID 133166916
(2R)-2-phenoxy-N-(4-pyrrolidin-1-ylphenyl)butanamide
CID 41491672
(2S)-2-(4-tert-butylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide
CID 100507876
(2R)-2-phenoxy-N-(4-piperidin-1-ylphenyl)butanamide
CID 7409300
(2S)-2-(2,4-dimethylphenoxy)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 99133351
(2S)-2-(2,5-dimethylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide
CID 92646509

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide?
The IUPAC name of (2S)-2-(2,4-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide (CID 100507893) is (2S)-2-(2,4-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide.
What is the SMILES notation for (2S)-2-(2,4-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide?
The canonical SMILES for (2S)-2-(2,4-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide is CC[C@H](Oc1ccc(C)cc1C)C(=O)Nc1ccc(N2CCCC2)cc1.
What is the InChIKey of (2S)-2-(2,4-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide?
The InChIKey is KSABQOIDJILGOK-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-4-20(26-21-12-7-16(2)15-17(21)3)22(25)23-18-8-10-19(11-9-18)24-13-5-6-14-24/h7-12,15,20H,4-6,13-14H2,1-3H3,(H,23,25)/t20-/m0/s1.
What are the key properties of (2S)-2-(2,4-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide?
(2S)-2-(2,4-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide has a molecular weight of 352.48 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide is sourced from PubChem (CID 100507893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).