N-[2-(3-chlorophenoxy)ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

C14H19ClN2O3 — CID 111427995

IUPACN-[2-(3-chlorophenoxy)ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESO=C(NCCOc1cccc(Cl)c1)N1CCCC1CO
InChIInChI=1S/C14H19ClN2O3/c15-11-3-1-5-13(9-11)20-8-6-16-14(19)17-7-2-4-12(17)10-18/h1,3,5,9,12,18H,2,4,6-8,10H2,(H,16,19)
InChIKeyQQXGCIHTBOXKIF-UHFFFAOYSA-N
MW298.77 g/mol
LogP1.89
Rot. Bonds5

About N-[2-(3-chlorophenoxy)ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

N-[2-(3-chlorophenoxy)ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 111427995) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is N-[2-(3-chlorophenoxy)ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenoxy)ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID111427995
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC NameN-[2-(3-chlorophenoxy)ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESO=C(NCCOc1cccc(Cl)c1)N1CCCC1CO
InChIInChI=1S/C14H19ClN2O3/c15-11-3-1-5-13(9-11)20-8-6-16-14(19)17-7-2-4-12(17)10-18/h1,3,5,9,12,18H,2,4,6-8,10H2,(H,16,19)
InChIKeyQQXGCIHTBOXKIF-UHFFFAOYSA-N
XLogP1.89
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 51.89
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-[2-(3-chlorophenoxy)ethyl]-3-hydroxypiperidine-1-carboxamide
CID 110896626
2-(3-chlorophenoxy)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421400
(2R)-N-[(2R)-2-(3-chlorophenyl)-2-methoxyethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 96999494
2-(3-chlorophenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 79030575
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone
CID 80678728
N-[2-(3-chlorophenoxy)ethyl]-6-azaspiro[3.5]nonane-6-carboxamide
CID 166322226
N-[2-(3-chlorophenoxy)ethyl]-2-(4-cyclohexyloxypiperidin-1-yl)acetamide
CID 86873849
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-ethylpiperidine-1-carboxamide
CID 112977193
2-(3-chlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79030258
methyl N-[2-(3-chlorophenoxy)ethyl]carbamate
CID 14496172
N-[2-(3-chlorophenoxy)ethyl]acetamide;ethane
CID 177170822
1-[2-(bromomethyl)azepan-1-yl]-2-(3-chlorophenoxy)ethanone
CID 116639330

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenoxy)ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[2-(3-chlorophenoxy)ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 111427995) is N-[2-(3-chlorophenoxy)ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2-(3-chlorophenoxy)ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[2-(3-chlorophenoxy)ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide is O=C(NCCOc1cccc(Cl)c1)N1CCCC1CO.
What is the InChIKey of N-[2-(3-chlorophenoxy)ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is QQXGCIHTBOXKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c15-11-3-1-5-13(9-11)20-8-6-16-14(19)17-7-2-4-12(17)10-18/h1,3,5,9,12,18H,2,4,6-8,10H2,(H,16,19).
What are the key properties of N-[2-(3-chlorophenoxy)ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
N-[2-(3-chlorophenoxy)ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 298.77 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenoxy)ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 111427995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).