[1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride

C24H30ClN3O6 — CID 87207958

IUPAC[1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride
SMILESCOc1ccc(-c2cnoc2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C([NH3+])C(C)C.[Cl-]
InChIInChI=1S/C24H29N3O6.ClH/c1-13(2)21(25)24(28)27-17-9-14(7-8-18(17)29-3)16-12-26-33-22(16)15-10-19(30-4)23(32-6)20(11-15)31-5;/h7-13,21H,25H2,1-6H3,(H,27,28);1H
InChIKeyIIAZZZWGNMJJNW-UHFFFAOYSA-N
MW491.97 g/mol
LogP0.25
Rot. Bonds9

About [1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride

[1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride (PubChem CID 87207958) has the molecular formula C24H30ClN3O6 and a molecular weight of 491.97 g/mol. Its IUPAC name is [1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride.

Molecular Properties

Compound Name[1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride
PubChem CID87207958
Molecular FormulaC24H30ClN3O6
Molecular Weight491.97 g/mol
Exact Mass491.18
IUPAC Name[1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride
SMILESCOc1ccc(-c2cnoc2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C([NH3+])C(C)C.[Cl-]
InChIInChI=1S/C24H29N3O6.ClH/c1-13(2)21(25)24(28)27-17-9-14(7-8-18(17)29-3)16-12-26-33-22(16)15-10-19(30-4)23(32-6)20(11-15)31-5;/h7-13,21H,25H2,1-6H3,(H,27,28);1H
InChIKeyIIAZZZWGNMJJNW-UHFFFAOYSA-N
XLogP0.25
TPSA119.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.97
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

3-amino-2-chloro-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-4-methylpentanamide
CID 141302166
2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]butanamide;hydrochloride
CID 66929609
[(2S)-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride
CID 158967705
3-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-4-methylpentanamide;hydrochloride
CID 11996413
[1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride
CID 87103618
2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-3-phenylpropanamide
CID 11995711
[5-amino-1-[2-methoxy-5-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-oxazol-4-yl]anilino]-1,5-dioxopentan-2-yl]azanium chloride
CID 123425049
4-[[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 58712063
[6-amino-1-[2-methoxy-5-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-oxazol-4-yl]anilino]-1-oxohexan-2-yl]azanium chloride
CID 123184630
CID 87134307
CID 87134307
[1-[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyanilino]-3-methyl-1-oxopentan-2-yl]azanium
CID 58178347
4-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]aniline
CID 58712172

Frequently Asked Questions

What is the IUPAC name of [1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride?
The IUPAC name of [1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride (CID 87207958) is [1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride.
What is the SMILES notation for [1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride?
The canonical SMILES for [1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride is COc1ccc(-c2cnoc2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C([NH3+])C(C)C.[Cl-].
What is the InChIKey of [1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride?
The InChIKey is IIAZZZWGNMJJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6.ClH/c1-13(2)21(25)24(28)27-17-9-14(7-8-18(17)29-3)16-12-26-33-22(16)15-10-19(30-4)23(32-6)20(11-15)31-5;/h7-13,21H,25H2,1-6H3,(H,27,28);1H.
What are the key properties of [1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride?
[1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride has a molecular weight of 491.97 g/mol, XLogP of 0.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride is sourced from PubChem (CID 87207958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).