1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-3-(2-methylbutyl)urea;hydrochloride

C25H32ClN3O6 — CID 173126193

IUPAC1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-3-(2-methylbutyl)urea;hydrochloride
SMILESCCC(C)CNC(=O)Nc1cc(-c2conc2-c2cc(OC)c(OC)c(OC)c2)ccc1OC.Cl
InChIInChI=1S/C25H31N3O6.ClH/c1-7-15(2)13-26-25(29)27-19-10-16(8-9-20(19)30-3)18-14-34-28-23(18)17-11-21(31-4)24(33-6)22(12-17)32-5;/h8-12,14-15H,7,13H2,1-6H3,(H2,26,27,29);1H
InChIKeyLEXGEFLBXQVWSW-UHFFFAOYSA-N
MW506.00 g/mol
LogP5.63
Rot. Bonds10

About 1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-3-(2-methylbutyl)urea;hydrochloride

1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-3-(2-methylbutyl)urea;hydrochloride (PubChem CID 173126193) has the molecular formula C25H32ClN3O6 and a molecular weight of 506.00 g/mol. Its IUPAC name is 1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-3-(2-methylbutyl)urea;hydrochloride.

Molecular Properties

Compound Name1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-3-(2-methylbutyl)urea;hydrochloride
PubChem CID173126193
Molecular FormulaC25H32ClN3O6
Molecular Weight506.00 g/mol
Exact Mass505.20
IUPAC Name1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-3-(2-methylbutyl)urea;hydrochloride
SMILESCCC(C)CNC(=O)Nc1cc(-c2conc2-c2cc(OC)c(OC)c(OC)c2)ccc1OC.Cl
InChIInChI=1S/C25H31N3O6.ClH/c1-7-15(2)13-26-25(29)27-19-10-16(8-9-20(19)30-3)18-14-34-28-23(18)17-11-21(31-4)24(33-6)22(12-17)32-5;/h8-12,14-15H,7,13H2,1-6H3,(H2,26,27,29);1H
InChIKeyLEXGEFLBXQVWSW-UHFFFAOYSA-N
XLogP5.63
TPSA104.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.00
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyanilino]-3-methyl-1-oxopentan-2-yl]azanium
CID 58178347
2-amino-N-[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl]propanamide;hydrochloride
CID 123477282
[3-carboxy-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopropan-2-yl]azanium
CID 58712217
2-amino-N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-2-phenylacetamide
CID 58712186
6-amino-2-(chloroamino)-N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]hexanamide
CID 149058195
[5-(diaminomethylideneamino)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopentan-2-yl]azanium chloride
CID 87207885
2-amino-3-(1H-indol-2-yl)-N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]propanamide;hydrochloride
CID 11996890
[1-[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyanilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azanium chloride
CID 123620706
3-amino-4-[[2-[[5-(diaminomethylideneamino)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 58712190
4-(4-propan-2-ylphenyl)-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole
CID 58712207
4-(3-fluoro-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole
CID 58177948
N-[2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]acetamide
CID 58712162

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-3-(2-methylbutyl)urea;hydrochloride?
The IUPAC name of 1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-3-(2-methylbutyl)urea;hydrochloride (CID 173126193) is 1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-3-(2-methylbutyl)urea;hydrochloride.
What is the SMILES notation for 1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-3-(2-methylbutyl)urea;hydrochloride?
The canonical SMILES for 1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-3-(2-methylbutyl)urea;hydrochloride is CCC(C)CNC(=O)Nc1cc(-c2conc2-c2cc(OC)c(OC)c(OC)c2)ccc1OC.Cl.
What is the InChIKey of 1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-3-(2-methylbutyl)urea;hydrochloride?
The InChIKey is LEXGEFLBXQVWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6.ClH/c1-7-15(2)13-26-25(29)27-19-10-16(8-9-20(19)30-3)18-14-34-28-23(18)17-11-21(31-4)24(33-6)22(12-17)32-5;/h8-12,14-15H,7,13H2,1-6H3,(H2,26,27,29);1H.
What are the key properties of 1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-3-(2-methylbutyl)urea;hydrochloride?
1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-3-(2-methylbutyl)urea;hydrochloride has a molecular weight of 506.00 g/mol, XLogP of 5.63, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-3-(2-methylbutyl)urea;hydrochloride is sourced from PubChem (CID 173126193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).