[4-[(3-acetyl-4-hydroxyphenyl)diazenyl]phenyl]methyl N-methyl-N-[2-[methyl(propanoyl)amino]ethyl]carbamate

C23H28N4O5 — CID 166950574

IUPAC[4-[(3-acetyl-4-hydroxyphenyl)diazenyl]phenyl]methyl N-methyl-N-[2-[methyl(propanoyl)amino]ethyl]carbamate
SMILESCCC(=O)N(C)CCN(C)C(=O)OCc1ccc(/N=N/c2ccc(O)c(C(C)=O)c2)cc1
InChIInChI=1S/C23H28N4O5/c1-5-22(30)26(3)12-13-27(4)23(31)32-15-17-6-8-18(9-7-17)24-25-19-10-11-21(29)20(14-19)16(2)28/h6-11,14,29H,5,12-13,15H2,1-4H3/b25-24+
InChIKeyREQVLVOUONRGHE-OCOZRVBESA-N
MW440.50 g/mol
LogP4.45
Rot. Bonds9

About [4-[(3-acetyl-4-hydroxyphenyl)diazenyl]phenyl]methyl N-methyl-N-[2-[methyl(propanoyl)amino]ethyl]carbamate

[4-[(3-acetyl-4-hydroxyphenyl)diazenyl]phenyl]methyl N-methyl-N-[2-[methyl(propanoyl)amino]ethyl]carbamate (PubChem CID 166950574) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is [4-[(3-acetyl-4-hydroxyphenyl)diazenyl]phenyl]methyl N-methyl-N-[2-[methyl(propanoyl)amino]ethyl]carbamate.

Molecular Properties

Compound Name[4-[(3-acetyl-4-hydroxyphenyl)diazenyl]phenyl]methyl N-methyl-N-[2-[methyl(propanoyl)amino]ethyl]carbamate
PubChem CID166950574
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name[4-[(3-acetyl-4-hydroxyphenyl)diazenyl]phenyl]methyl N-methyl-N-[2-[methyl(propanoyl)amino]ethyl]carbamate
SMILESCCC(=O)N(C)CCN(C)C(=O)OCc1ccc(/N=N/c2ccc(O)c(C(C)=O)c2)cc1
InChIInChI=1S/C23H28N4O5/c1-5-22(30)26(3)12-13-27(4)23(31)32-15-17-6-8-18(9-7-17)24-25-19-10-11-21(29)20(14-19)16(2)28/h6-11,14,29H,5,12-13,15H2,1-4H3/b25-24+
InChIKeyREQVLVOUONRGHE-OCOZRVBESA-N
XLogP4.45
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

ethane;(4-methylphenyl)methyl N-methyl-N-[2-[methyl(propanoyl)amino]ethyl]carbamate
CID 178047000
(4-methylphenyl)methyl N-[2-[butanoyl(methyl)amino]ethyl]-N-methylcarbamate
CID 178047297
[4-(methylamino)phenyl]methyl N-[2-[ethoxycarbonyl(methyl)amino]ethyl]-N-methylcarbamate
CID 171843698
5-[[4-[2-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 177409080
N-[(3-acetyl-4-hydroxyphenyl)methyl]-N-methylacetamide
CID 19045459
(4-methylphenyl)methyl N-(2-acetamidoethyl)-N-methylcarbamate
CID 167648938
ethyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-aminopropanoate
CID 54333119
5-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136609205
ethyl N-methyl-N-[3-[methyl(propanoyl)amino]propyl]carbamate
CID 170571033
1-[5-[2-[2-(dimethylamino)ethoxy]ethyl]-2-hydroxyphenyl]ethanone
CID 22666328
iodo N-[2-[[4-(iodoamino)phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 171843588
1-[5-(2-ethyl-2-phosphorosooxybutyl)-2-hydroxyphenyl]ethanone
CID 174388590

Frequently Asked Questions

What is the IUPAC name of [4-[(3-acetyl-4-hydroxyphenyl)diazenyl]phenyl]methyl N-methyl-N-[2-[methyl(propanoyl)amino]ethyl]carbamate?
The IUPAC name of [4-[(3-acetyl-4-hydroxyphenyl)diazenyl]phenyl]methyl N-methyl-N-[2-[methyl(propanoyl)amino]ethyl]carbamate (CID 166950574) is [4-[(3-acetyl-4-hydroxyphenyl)diazenyl]phenyl]methyl N-methyl-N-[2-[methyl(propanoyl)amino]ethyl]carbamate.
What is the SMILES notation for [4-[(3-acetyl-4-hydroxyphenyl)diazenyl]phenyl]methyl N-methyl-N-[2-[methyl(propanoyl)amino]ethyl]carbamate?
The canonical SMILES for [4-[(3-acetyl-4-hydroxyphenyl)diazenyl]phenyl]methyl N-methyl-N-[2-[methyl(propanoyl)amino]ethyl]carbamate is CCC(=O)N(C)CCN(C)C(=O)OCc1ccc(/N=N/c2ccc(O)c(C(C)=O)c2)cc1.
What is the InChIKey of [4-[(3-acetyl-4-hydroxyphenyl)diazenyl]phenyl]methyl N-methyl-N-[2-[methyl(propanoyl)amino]ethyl]carbamate?
The InChIKey is REQVLVOUONRGHE-OCOZRVBESA-N. The full InChI is InChI=1S/C23H28N4O5/c1-5-22(30)26(3)12-13-27(4)23(31)32-15-17-6-8-18(9-7-17)24-25-19-10-11-21(29)20(14-19)16(2)28/h6-11,14,29H,5,12-13,15H2,1-4H3/b25-24+.
What are the key properties of [4-[(3-acetyl-4-hydroxyphenyl)diazenyl]phenyl]methyl N-methyl-N-[2-[methyl(propanoyl)amino]ethyl]carbamate?
[4-[(3-acetyl-4-hydroxyphenyl)diazenyl]phenyl]methyl N-methyl-N-[2-[methyl(propanoyl)amino]ethyl]carbamate has a molecular weight of 440.50 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-acetyl-4-hydroxyphenyl)diazenyl]phenyl]methyl N-methyl-N-[2-[methyl(propanoyl)amino]ethyl]carbamate is sourced from PubChem (CID 166950574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).