butyl N-[5-chloro-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-propylcarbamate

C21H25ClN2O4 — CID 22621176

IUPACbutyl N-[5-chloro-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-propylcarbamate
SMILESCCCCOC(=O)N(CCC)c1cc(Cl)ccc1C(=O)c1cnoc1C1CC1
InChIInChI=1S/C21H25ClN2O4/c1-3-5-11-27-21(26)24(10-4-2)18-12-15(22)8-9-16(18)19(25)17-13-23-28-20(17)14-6-7-14/h8-9,12-14H,3-7,10-11H2,1-2H3
InChIKeyIUVZNBHDZYCSMA-UHFFFAOYSA-N
MW404.89 g/mol
LogP5.59
Rot. Bonds9

About butyl N-[5-chloro-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-propylcarbamate

butyl N-[5-chloro-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-propylcarbamate (PubChem CID 22621176) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is butyl N-[5-chloro-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-propylcarbamate.

Molecular Properties

Compound Namebutyl N-[5-chloro-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-propylcarbamate
PubChem CID22621176
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Namebutyl N-[5-chloro-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-propylcarbamate
SMILESCCCCOC(=O)N(CCC)c1cc(Cl)ccc1C(=O)c1cnoc1C1CC1
InChIInChI=1S/C21H25ClN2O4/c1-3-5-11-27-21(26)24(10-4-2)18-12-15(22)8-9-16(18)19(25)17-13-23-28-20(17)14-6-7-14/h8-9,12-14H,3-7,10-11H2,1-2H3
InChIKeyIUVZNBHDZYCSMA-UHFFFAOYSA-N
XLogP5.59
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.89
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl N-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate
CID 23303124
N-[5-chloro-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylmethanesulfonamide
CID 22621084
methyl N-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-propylcarbamate
CID 22621148
N-[5-chloro-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-methylmethanesulfonamide
CID 22620945
(4-chloro-2-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54042832
methyl N-[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate
CID 22620958
(5-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54196821
(5-cyclopropyl-1,2-oxazol-4-yl)-[3,4-dichloro-2-(ethylsulfanylmethyl)phenyl]methanone
CID 18950244
(3-chloro-4-fluoro-2-methylsulfinylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 67803231
[4-chloro-2-(3-chlorophenyl)sulfanylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 18953307
ethyl N-[5-chloro-2-[1-(1,2-oxazol-4-yl)cyclopropanecarbonyl]phenyl]-N-propylcarbamate
CID 70285282
methyl N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate
CID 22621129

Frequently Asked Questions

What is the IUPAC name of butyl N-[5-chloro-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-propylcarbamate?
The IUPAC name of butyl N-[5-chloro-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-propylcarbamate (CID 22621176) is butyl N-[5-chloro-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-propylcarbamate.
What is the SMILES notation for butyl N-[5-chloro-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-propylcarbamate?
The canonical SMILES for butyl N-[5-chloro-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-propylcarbamate is CCCCOC(=O)N(CCC)c1cc(Cl)ccc1C(=O)c1cnoc1C1CC1.
What is the InChIKey of butyl N-[5-chloro-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-propylcarbamate?
The InChIKey is IUVZNBHDZYCSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4/c1-3-5-11-27-21(26)24(10-4-2)18-12-15(22)8-9-16(18)19(25)17-13-23-28-20(17)14-6-7-14/h8-9,12-14H,3-7,10-11H2,1-2H3.
What are the key properties of butyl N-[5-chloro-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-propylcarbamate?
butyl N-[5-chloro-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-propylcarbamate has a molecular weight of 404.89 g/mol, XLogP of 5.59, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[5-chloro-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-propylcarbamate is sourced from PubChem (CID 22621176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).