(2S)-2-(4-ethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide

C22H28N2O2 — CID 100507846

IUPAC(2S)-2-(4-ethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide
SMILESCCc1ccc(O[C@@H](CC)C(=O)Nc2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C22H28N2O2/c1-3-17-7-13-20(14-8-17)26-21(4-2)22(25)23-18-9-11-19(12-10-18)24-15-5-6-16-24/h7-14,21H,3-6,15-16H2,1-2H3,(H,23,25)/t21-/m0/s1
InChIKeyKLCKSAVHEAUPAD-NRFANRHFSA-N
MW352.48 g/mol
LogP4.65
Rot. Bonds7

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

(2S)-2-(4-ethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide (PubChem CID 100507846) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is (2S)-2-(4-ethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-(4-ethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide
PubChem CID100507846
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name(2S)-2-(4-ethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide
SMILESCCc1ccc(O[C@@H](CC)C(=O)Nc2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C22H28N2O2/c1-3-17-7-13-20(14-8-17)26-21(4-2)22(25)23-18-9-11-19(12-10-18)24-15-5-6-16-24/h7-14,21H,3-6,15-16H2,1-2H3,(H,23,25)/t21-/m0/s1
InChIKeyKLCKSAVHEAUPAD-NRFANRHFSA-N
XLogP4.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.65
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-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
2-naphthalen-2-yloxy-N-(4-piperidin-1-ylphenyl)butanamide
CID 133166849
2-(4-chloro-3-methylphenoxy)-N-(4-piperidin-1-ylphenyl)butanamide
CID 133166916
N-(4-ethylphenyl)-2-(4-methylphenoxy)butanamide
CID 53286287
(2S)-2-(4-fluorophenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide
CID 30400873
(2S)-2-(3,4-dimethylphenoxy)-N-(4-ethylphenyl)butanamide
CID 99131438
(2R)-2-(3,4-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
CID 99131284
(2S)-2-(3,4-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
CID 99131283
(2S)-2-(2,4-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide
CID 100507893
N-(4-ethylphenyl)-2-naphthalen-2-yloxybutanamide
CID 43904923

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-ethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide?
The IUPAC name of (2S)-2-(4-ethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide (CID 100507846) is (2S)-2-(4-ethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide.
What is the SMILES notation for (2S)-2-(4-ethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide?
The canonical SMILES for (2S)-2-(4-ethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide is CCc1ccc(O[C@@H](CC)C(=O)Nc2ccc(N3CCCC3)cc2)cc1.
What is the InChIKey of (2S)-2-(4-ethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide?
The InChIKey is KLCKSAVHEAUPAD-NRFANRHFSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-3-17-7-13-20(14-8-17)26-21(4-2)22(25)23-18-9-11-19(12-10-18)24-15-5-6-16-24/h7-14,21H,3-6,15-16H2,1-2H3,(H,23,25)/t21-/m0/s1.
What are the key properties of (2S)-2-(4-ethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide?
(2S)-2-(4-ethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide has a molecular weight of 352.48 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-ethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide is sourced from PubChem (CID 100507846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).