N-[2-(2-chloro-6-methylphenoxy)ethyl]-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide

C18H22ClN3O3 — CID 122569535

IUPACN-[2-(2-chloro-6-methylphenoxy)ethyl]-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
SMILESCc1cc(C2CCCN2C(=O)NCCOc2c(C)cccc2Cl)no1
InChIInChI=1S/C18H22ClN3O3/c1-12-5-3-6-14(19)17(12)24-10-8-20-18(23)22-9-4-7-16(22)15-11-13(2)25-21-15/h3,5-6,11,16H,4,7-10H2,1-2H3,(H,20,23)
InChIKeyOGYIERWZVTXSEI-UHFFFAOYSA-N
MW363.85 g/mol
LogP3.87
Rot. Bonds5

About N-[2-(2-chloro-6-methylphenoxy)ethyl]-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide

N-[2-(2-chloro-6-methylphenoxy)ethyl]-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide (PubChem CID 122569535) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is N-[2-(2-chloro-6-methylphenoxy)ethyl]-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chloro-6-methylphenoxy)ethyl]-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
PubChem CID122569535
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC NameN-[2-(2-chloro-6-methylphenoxy)ethyl]-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
SMILESCc1cc(C2CCCN2C(=O)NCCOc2c(C)cccc2Cl)no1
InChIInChI=1S/C18H22ClN3O3/c1-12-5-3-6-14(19)17(12)24-10-8-20-18(23)22-9-4-7-16(22)15-11-13(2)25-21-15/h3,5-6,11,16H,4,7-10H2,1-2H3,(H,20,23)
InChIKeyOGYIERWZVTXSEI-UHFFFAOYSA-N
XLogP3.87
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S)-methyl 8-(2-(2-chlorophenoxy)ethylcarbamoyl)-3-(3,5-dimethylisoxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068325
2-(2-chlorophenyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]morpholine-4-carboxamide
CID 72023458
N-(3-methoxybenzyl)-2-(5-methylisoxazol-3-yl)pyrrolidine-1-carboxamide
CID 53035040
CID 53096412
CID 53096412
2-(3-Chloro-2-ethoxyphenyl)-N-[(3-methyl-1,2-oxazol-5-YL)methyl]acetamide
CID 99830081
N-[(1S)-1-[5-[3-[2-chloro-4-(1,1-difluoropropyl)phenoxy]cyclobutyl]-1,2-oxazol-3-yl]ethyl]acetamide
CID 144608609
5-[7-[2-chloro-4-[(4S)-4-methyl-1,3-oxazolidin-2-yl]phenoxy]heptyl]-3-methyl-1,2-oxazole
CID 449391
2-(2,4-dichlorophenoxy)-N-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]acetamide
CID 16866911
2-(2,4-dichlorophenoxy)-N-[[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methyl]acetamide
CID 45510391
5-(3-chlorophenyl)-N-[2-(4-fluorophenoxy)ethyl]-1,2-oxazole-3-carboxamide
CID 55637040
Methyl 8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 73756977
5-(3-chloro-4-propan-2-yloxyphenyl)-N-piperidin-4-yl-1,2-oxazole-3-carboxamide
CID 57612610

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-6-methylphenoxy)ethyl]-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[2-(2-chloro-6-methylphenoxy)ethyl]-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide (CID 122569535) is N-[2-(2-chloro-6-methylphenoxy)ethyl]-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2-(2-chloro-6-methylphenoxy)ethyl]-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[2-(2-chloro-6-methylphenoxy)ethyl]-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide is Cc1cc(C2CCCN2C(=O)NCCOc2c(C)cccc2Cl)no1.
What is the InChIKey of N-[2-(2-chloro-6-methylphenoxy)ethyl]-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide?
The InChIKey is OGYIERWZVTXSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-12-5-3-6-14(19)17(12)24-10-8-20-18(23)22-9-4-7-16(22)15-11-13(2)25-21-15/h3,5-6,11,16H,4,7-10H2,1-2H3,(H,20,23).
What are the key properties of N-[2-(2-chloro-6-methylphenoxy)ethyl]-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide?
N-[2-(2-chloro-6-methylphenoxy)ethyl]-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide has a molecular weight of 363.85 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-6-methylphenoxy)ethyl]-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 122569535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).