N-[3-[3-chloro-2-hydroxy-3-(3-phenoxypyrrolidin-1-yl)propoxy]phenyl]acetamide

C21H25ClN2O4 — CID 90820797

IUPACN-[3-[3-chloro-2-hydroxy-3-(3-phenoxypyrrolidin-1-yl)propoxy]phenyl]acetamide
SMILESCC(=O)Nc1cccc(OCC(O)C(Cl)N2CCC(Oc3ccccc3)C2)c1
InChIInChI=1S/C21H25ClN2O4/c1-15(25)23-16-6-5-9-18(12-16)27-14-20(26)21(22)24-11-10-19(13-24)28-17-7-3-2-4-8-17/h2-9,12,19-21,26H,10-11,13-14H2,1H3,(H,23,25)
InChIKeyJVPVFMRMPBNHEQ-UHFFFAOYSA-N
MW404.89 g/mol
LogP3.10
Rot. Bonds8

About N-[3-[3-chloro-2-hydroxy-3-(3-phenoxypyrrolidin-1-yl)propoxy]phenyl]acetamide

N-[3-[3-chloro-2-hydroxy-3-(3-phenoxypyrrolidin-1-yl)propoxy]phenyl]acetamide (PubChem CID 90820797) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is N-[3-[3-chloro-2-hydroxy-3-(3-phenoxypyrrolidin-1-yl)propoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-chloro-2-hydroxy-3-(3-phenoxypyrrolidin-1-yl)propoxy]phenyl]acetamide
PubChem CID90820797
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC NameN-[3-[3-chloro-2-hydroxy-3-(3-phenoxypyrrolidin-1-yl)propoxy]phenyl]acetamide
SMILESCC(=O)Nc1cccc(OCC(O)C(Cl)N2CCC(Oc3ccccc3)C2)c1
InChIInChI=1S/C21H25ClN2O4/c1-15(25)23-16-6-5-9-18(12-16)27-14-20(26)21(22)24-11-10-19(13-24)28-17-7-3-2-4-8-17/h2-9,12,19-21,26H,10-11,13-14H2,1H3,(H,23,25)
InChIKeyJVPVFMRMPBNHEQ-UHFFFAOYSA-N
XLogP3.10
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-chloro-2-hydroxy-3-(3-phenoxypyrrolidin-1-yl)propoxy]phenyl]acetamide?
The IUPAC name of N-[3-[3-chloro-2-hydroxy-3-(3-phenoxypyrrolidin-1-yl)propoxy]phenyl]acetamide (CID 90820797) is N-[3-[3-chloro-2-hydroxy-3-(3-phenoxypyrrolidin-1-yl)propoxy]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-chloro-2-hydroxy-3-(3-phenoxypyrrolidin-1-yl)propoxy]phenyl]acetamide?
The canonical SMILES for N-[3-[3-chloro-2-hydroxy-3-(3-phenoxypyrrolidin-1-yl)propoxy]phenyl]acetamide is CC(=O)Nc1cccc(OCC(O)C(Cl)N2CCC(Oc3ccccc3)C2)c1.
What is the InChIKey of N-[3-[3-chloro-2-hydroxy-3-(3-phenoxypyrrolidin-1-yl)propoxy]phenyl]acetamide?
The InChIKey is JVPVFMRMPBNHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4/c1-15(25)23-16-6-5-9-18(12-16)27-14-20(26)21(22)24-11-10-19(13-24)28-17-7-3-2-4-8-17/h2-9,12,19-21,26H,10-11,13-14H2,1H3,(H,23,25).
What are the key properties of N-[3-[3-chloro-2-hydroxy-3-(3-phenoxypyrrolidin-1-yl)propoxy]phenyl]acetamide?
N-[3-[3-chloro-2-hydroxy-3-(3-phenoxypyrrolidin-1-yl)propoxy]phenyl]acetamide has a molecular weight of 404.89 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-chloro-2-hydroxy-3-(3-phenoxypyrrolidin-1-yl)propoxy]phenyl]acetamide is sourced from PubChem (CID 90820797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).