N-[(1R,2R)-1-hydroxy-1-(4-phenylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide

C27H38N2O2 — CID 59530793

IUPACN-[(1R,2R)-1-hydroxy-1-(4-phenylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide
SMILESCCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H38N2O2/c1-2-3-4-5-9-14-26(30)28-25(21-29-19-10-11-20-29)27(31)24-17-15-23(16-18-24)22-12-7-6-8-13-22/h6-8,12-13,15-18,25,27,31H,2-5,9-11,14,19-21H2,1H3,(H,28,30)/t25-,27-/m1/s1
InChIKeyMJECEMKALSWJAE-XNMGPUDCSA-N
MW422.61 g/mol
LogP5.33
Rot. Bonds12

About N-[(1R,2R)-1-hydroxy-1-(4-phenylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide

N-[(1R,2R)-1-hydroxy-1-(4-phenylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide (PubChem CID 59530793) has the molecular formula C27H38N2O2 and a molecular weight of 422.61 g/mol. Its IUPAC name is N-[(1R,2R)-1-hydroxy-1-(4-phenylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide.

Molecular Properties

Compound NameN-[(1R,2R)-1-hydroxy-1-(4-phenylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide
PubChem CID59530793
Molecular FormulaC27H38N2O2
Molecular Weight422.61 g/mol
Exact Mass422.29
IUPAC NameN-[(1R,2R)-1-hydroxy-1-(4-phenylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide
SMILESCCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H38N2O2/c1-2-3-4-5-9-14-26(30)28-25(21-29-19-10-11-20-29)27(31)24-17-15-23(16-18-24)22-12-7-6-8-13-22/h6-8,12-13,15-18,25,27,31H,2-5,9-11,14,19-21H2,1H3,(H,28,30)/t25-,27-/m1/s1
InChIKeyMJECEMKALSWJAE-XNMGPUDCSA-N
XLogP5.33
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2R)-1-hydroxy-1-(4-phenylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]butanamide
CID 122605683
N-[3-(4-formylpiperazin-1-yl)-1-hydroxy-1-phenylpropan-2-yl]decanamide
CID 54327044
N-[(1R)-1-hydroxy-3-morpholin-4-yl-1-phenylpropan-2-yl]decanamide;hydrochloride
CID 11957677
N-[(1S,2S)-1-hydroxy-3-morpholin-4-yl-1-phenylpropan-2-yl]hexadecanamide;hydrochloride
CID 133124946
N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]nonanamide
CID 59280122
N-[1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]butanamide
CID 137419418
octyl N-[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 54510038
4-(1,3-benzodioxol-4-yl)-N-(1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)hexadecanamide
CID 91477676
N-[(1R,2R)-1-hydroxy-1-[4-(3-phenoxypropoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 59531004
N-[(2S,3S)-3-hydroxy-1-morpholin-4-yl-4-phenylbutan-2-yl]decanamide
CID 11567627
(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylbut-3-en-1-ol;N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]hexadecanamide
CID 91468091
N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]tetradecanamide
CID 71684357

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-hydroxy-1-(4-phenylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide?
The IUPAC name of N-[(1R,2R)-1-hydroxy-1-(4-phenylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide (CID 59530793) is N-[(1R,2R)-1-hydroxy-1-(4-phenylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide.
What is the SMILES notation for N-[(1R,2R)-1-hydroxy-1-(4-phenylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide?
The canonical SMILES for N-[(1R,2R)-1-hydroxy-1-(4-phenylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide is CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[(1R,2R)-1-hydroxy-1-(4-phenylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide?
The InChIKey is MJECEMKALSWJAE-XNMGPUDCSA-N. The full InChI is InChI=1S/C27H38N2O2/c1-2-3-4-5-9-14-26(30)28-25(21-29-19-10-11-20-29)27(31)24-17-15-23(16-18-24)22-12-7-6-8-13-22/h6-8,12-13,15-18,25,27,31H,2-5,9-11,14,19-21H2,1H3,(H,28,30)/t25-,27-/m1/s1.
What are the key properties of N-[(1R,2R)-1-hydroxy-1-(4-phenylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide?
N-[(1R,2R)-1-hydroxy-1-(4-phenylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide has a molecular weight of 422.61 g/mol, XLogP of 5.33, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1-hydroxy-1-(4-phenylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide is sourced from PubChem (CID 59530793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).