(2S)-2-(4-tert-butylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide

C24H32N2O2 — CID 100507876

IUPAC(2S)-2-(4-tert-butylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide
SMILESCC[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C24H32N2O2/c1-5-22(28-21-14-8-18(9-15-21)24(2,3)4)23(27)25-19-10-12-20(13-11-19)26-16-6-7-17-26/h8-15,22H,5-7,16-17H2,1-4H3,(H,25,27)/t22-/m0/s1
InChIKeyKYJSFNXAWVLZFJ-QFIPXVFZSA-N
MW380.53 g/mol
LogP5.38
Rot. Bonds6

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

(2S)-2-(4-tert-butylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide (PubChem CID 100507876) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is (2S)-2-(4-tert-butylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-(4-tert-butylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide
PubChem CID100507876
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Name(2S)-2-(4-tert-butylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide
SMILESCC[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C24H32N2O2/c1-5-22(28-21-14-8-18(9-15-21)24(2,3)4)23(27)25-19-10-12-20(13-11-19)26-16-6-7-17-26/h8-15,22H,5-7,16-17H2,1-4H3,(H,25,27)/t22-/m0/s1
InChIKeyKYJSFNXAWVLZFJ-QFIPXVFZSA-N
XLogP5.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 55.38
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

(2S)-2-(4-ethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide
CID 100507846
(2R)-2-phenoxy-N-(4-pyrrolidin-1-ylphenyl)butanamide
CID 41491672
(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
(2S)-2-(2,4-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide
CID 100507893
(2R)-2-(2,5-dimethylphenoxy)-N-(4-piperidin-1-ylphenyl)butanamide
CID 100514335
2-(2,3-dimethylphenoxy)-N-(4-piperidin-1-ylphenyl)butanamide
CID 133166851
(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
2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one
CID 132663670
2-(4-tert-butylphenoxy)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide
CID 132670980

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-tert-butylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide?
The IUPAC name of (2S)-2-(4-tert-butylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide (CID 100507876) is (2S)-2-(4-tert-butylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide.
What is the SMILES notation for (2S)-2-(4-tert-butylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide?
The canonical SMILES for (2S)-2-(4-tert-butylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide is CC[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(N2CCCC2)cc1.
What is the InChIKey of (2S)-2-(4-tert-butylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide?
The InChIKey is KYJSFNXAWVLZFJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H32N2O2/c1-5-22(28-21-14-8-18(9-15-21)24(2,3)4)23(27)25-19-10-12-20(13-11-19)26-16-6-7-17-26/h8-15,22H,5-7,16-17H2,1-4H3,(H,25,27)/t22-/m0/s1.
What are the key properties of (2S)-2-(4-tert-butylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide?
(2S)-2-(4-tert-butylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide has a molecular weight of 380.53 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-tert-butylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide is sourced from PubChem (CID 100507876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).