3-(2-chloro-5-methoxyphenyl)-N-methyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C19H24ClN3O5 — CID 42817014

IUPAC3-(2-chloro-5-methoxyphenyl)-N-methyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(Cl)c(C2=NOC(C(=O)N(C)CC(=O)NCC3CCCO3)C2)c1
InChIInChI=1S/C19H24ClN3O5/c1-23(11-18(24)21-10-13-4-3-7-27-13)19(25)17-9-16(22-28-17)14-8-12(26-2)5-6-15(14)20/h5-6,8,13,17H,3-4,7,9-11H2,1-2H3,(H,21,24)
InChIKeyHVRRNRYQWKRTQL-UHFFFAOYSA-N
MW409.87 g/mol
LogP1.60
Rot. Bonds7

About 3-(2-chloro-5-methoxyphenyl)-N-methyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(2-chloro-5-methoxyphenyl)-N-methyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 42817014) has the molecular formula C19H24ClN3O5 and a molecular weight of 409.87 g/mol. Its IUPAC name is 3-(2-chloro-5-methoxyphenyl)-N-methyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-5-methoxyphenyl)-N-methyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID42817014
Molecular FormulaC19H24ClN3O5
Molecular Weight409.87 g/mol
Exact Mass409.14
IUPAC Name3-(2-chloro-5-methoxyphenyl)-N-methyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(Cl)c(C2=NOC(C(=O)N(C)CC(=O)NCC3CCCO3)C2)c1
InChIInChI=1S/C19H24ClN3O5/c1-23(11-18(24)21-10-13-4-3-7-27-13)19(25)17-9-16(22-28-17)14-8-12(26-2)5-6-15(14)20/h5-6,8,13,17H,3-4,7,9-11H2,1-2H3,(H,21,24)
InChIKeyHVRRNRYQWKRTQL-UHFFFAOYSA-N
XLogP1.60
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-chloro-5-methoxyphenyl)-N-methyl-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42817012
(5R)-3-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503556
(5S)-3-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503557
2-(3,4-dichlorophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2419982
(2R)-2-(4-chloro-3-methylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 7394619
2-(2,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 46418634
2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 43952697
1-[[(5R)-3-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 97010768
2-[cyclopropyl-[(3,4-dichlorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide
CID 60504402
3-(4-methoxyphenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 17034638
2-(4-methoxy-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 815924
2-[(2,4-dimethoxyphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide
CID 112991374

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-methoxyphenyl)-N-methyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(2-chloro-5-methoxyphenyl)-N-methyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 42817014) is 3-(2-chloro-5-methoxyphenyl)-N-methyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(2-chloro-5-methoxyphenyl)-N-methyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(2-chloro-5-methoxyphenyl)-N-methyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is COc1ccc(Cl)c(C2=NOC(C(=O)N(C)CC(=O)NCC3CCCO3)C2)c1.
What is the InChIKey of 3-(2-chloro-5-methoxyphenyl)-N-methyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is HVRRNRYQWKRTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O5/c1-23(11-18(24)21-10-13-4-3-7-27-13)19(25)17-9-16(22-28-17)14-8-12(26-2)5-6-15(14)20/h5-6,8,13,17H,3-4,7,9-11H2,1-2H3,(H,21,24).
What are the key properties of 3-(2-chloro-5-methoxyphenyl)-N-methyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(2-chloro-5-methoxyphenyl)-N-methyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 409.87 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-methoxyphenyl)-N-methyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 42817014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).