5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-ethyl-N-(2-pyrrolidin-1-ylethyl)-1,2-oxazole-3-carboxamide

C21H28ClN3O3 — CID 25379111

IUPAC5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-ethyl-N-(2-pyrrolidin-1-ylethyl)-1,2-oxazole-3-carboxamide
SMILESCCN(CCN1CCCC1)C(=O)c1cc(COc2cc(C)c(Cl)c(C)c2)on1
InChIInChI=1S/C21H28ClN3O3/c1-4-25(10-9-24-7-5-6-8-24)21(26)19-13-18(28-23-19)14-27-17-11-15(2)20(22)16(3)12-17/h11-13H,4-10,14H2,1-3H3
InChIKeySNLKIOLSYFYCGX-UHFFFAOYSA-N
MW405.93 g/mol
LogP4.08
Rot. Bonds8

About 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-ethyl-N-(2-pyrrolidin-1-ylethyl)-1,2-oxazole-3-carboxamide

5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-ethyl-N-(2-pyrrolidin-1-ylethyl)-1,2-oxazole-3-carboxamide (PubChem CID 25379111) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-ethyl-N-(2-pyrrolidin-1-ylethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-ethyl-N-(2-pyrrolidin-1-ylethyl)-1,2-oxazole-3-carboxamide
PubChem CID25379111
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Name5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-ethyl-N-(2-pyrrolidin-1-ylethyl)-1,2-oxazole-3-carboxamide
SMILESCCN(CCN1CCCC1)C(=O)c1cc(COc2cc(C)c(Cl)c(C)c2)on1
InChIInChI=1S/C21H28ClN3O3/c1-4-25(10-9-24-7-5-6-8-24)21(26)19-13-18(28-23-19)14-27-17-11-15(2)20(22)16(3)12-17/h11-13H,4-10,14H2,1-3H3
InChIKeySNLKIOLSYFYCGX-UHFFFAOYSA-N
XLogP4.08
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-ethyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
CID 42192548
5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-cyclobutyl-1,2-oxazole-3-carboxamide
CID 24817014
5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(3-methyloxetan-3-yl)methyl]-1,2-oxazole-3-carboxamide
CID 24791488
5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(2-methylsulfanylethyl)-1,2-oxazole-3-carboxamide
CID 25381337
5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1,2-oxazole-3-carboxamide
CID 45208387
azocan-1-yl-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone
CID 24793926
5-[(2-chloro-4-methoxyphenoxy)methyl]-N-ethyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
CID 42288730
N-(2,6-dimethylphenyl)-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide
CID 46341535
5-[(3-methoxyphenoxy)methyl]-N-(oxolan-2-ylmethyl)-N-propyl-1,2-oxazole-3-carboxamide
CID 24791304
5-[(3,5-dichlorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397630
5-[(2,4-difluorophenoxy)methyl]-N-[2-(dimethylamino)ethyl]-N-ethyl-1,2-oxazole-3-carboxamide
CID 56704290
N-cyclohexyl-5-[(3,4-dimethylphenoxy)methyl]-N-prop-2-ynyl-1,2-oxazole-3-carboxamide
CID 24817610

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-ethyl-N-(2-pyrrolidin-1-ylethyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-ethyl-N-(2-pyrrolidin-1-ylethyl)-1,2-oxazole-3-carboxamide (CID 25379111) is 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-ethyl-N-(2-pyrrolidin-1-ylethyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-ethyl-N-(2-pyrrolidin-1-ylethyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-ethyl-N-(2-pyrrolidin-1-ylethyl)-1,2-oxazole-3-carboxamide is CCN(CCN1CCCC1)C(=O)c1cc(COc2cc(C)c(Cl)c(C)c2)on1.
What is the InChIKey of 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-ethyl-N-(2-pyrrolidin-1-ylethyl)-1,2-oxazole-3-carboxamide?
The InChIKey is SNLKIOLSYFYCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O3/c1-4-25(10-9-24-7-5-6-8-24)21(26)19-13-18(28-23-19)14-27-17-11-15(2)20(22)16(3)12-17/h11-13H,4-10,14H2,1-3H3.
What are the key properties of 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-ethyl-N-(2-pyrrolidin-1-ylethyl)-1,2-oxazole-3-carboxamide?
5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-ethyl-N-(2-pyrrolidin-1-ylethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 405.93 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-ethyl-N-(2-pyrrolidin-1-ylethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 25379111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).