(2S)-2-(2-propan-2-ylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide

C22H28N2O2 — CID 100505519

IUPAC(2S)-2-(2-propan-2-ylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
SMILESCC(C)c1ccccc1O[C@@H](C)C(=O)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C22H28N2O2/c1-16(2)20-8-4-5-9-21(20)26-17(3)22(25)23-18-10-12-19(13-11-18)24-14-6-7-15-24/h4-5,8-13,16-17H,6-7,14-15H2,1-3H3,(H,23,25)/t17-/m0/s1
InChIKeyXNJYGYXDHCIXEK-KRWDZBQOSA-N
MW352.48 g/mol
LogP4.82
Rot. Bonds6

About (2S)-2-(2-propan-2-ylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide

(2S)-2-(2-propan-2-ylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide (PubChem CID 100505519) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is (2S)-2-(2-propan-2-ylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(2-propan-2-ylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
PubChem CID100505519
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name(2S)-2-(2-propan-2-ylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
SMILESCC(C)c1ccccc1O[C@@H](C)C(=O)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C22H28N2O2/c1-16(2)20-8-4-5-9-21(20)26-17(3)22(25)23-18-10-12-19(13-11-18)24-14-6-7-15-24/h4-5,8-13,16-17H,6-7,14-15H2,1-3H3,(H,23,25)/t17-/m0/s1
InChIKeyXNJYGYXDHCIXEK-KRWDZBQOSA-N
XLogP4.82
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 ≤ 54.82
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-(2-methylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 133166702
(2R)-2-(2-chlorophenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 39126898
(2R)-2-(2-methoxyphenoxy)-N-(4-piperidin-1-ylphenyl)propanamide
CID 7550758
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
2-phenoxy-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 51157992
N-[(4-piperidin-1-ylphenyl)methyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 43908232
N-(4-propan-2-yloxyphenyl)-2-(2-propan-2-ylphenoxy)propanamide
CID 43907362
(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
(2S)-N-(4-ethylphenyl)-2-(2-propan-2-ylphenoxy)propanamide
CID 38017067
2-(4-methylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 133166686

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-propan-2-ylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide?
The IUPAC name of (2S)-2-(2-propan-2-ylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide (CID 100505519) is (2S)-2-(2-propan-2-ylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(2-propan-2-ylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide?
The canonical SMILES for (2S)-2-(2-propan-2-ylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide is CC(C)c1ccccc1O[C@@H](C)C(=O)Nc1ccc(N2CCCC2)cc1.
What is the InChIKey of (2S)-2-(2-propan-2-ylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide?
The InChIKey is XNJYGYXDHCIXEK-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-16(2)20-8-4-5-9-21(20)26-17(3)22(25)23-18-10-12-19(13-11-18)24-14-6-7-15-24/h4-5,8-13,16-17H,6-7,14-15H2,1-3H3,(H,23,25)/t17-/m0/s1.
What are the key properties of (2S)-2-(2-propan-2-ylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide?
(2S)-2-(2-propan-2-ylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide has a molecular weight of 352.48 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-propan-2-ylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide is sourced from PubChem (CID 100505519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).