N-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(3,4,5-trimethoxyphenyl)ethyl]acetamide

C19H30BNO6 — CID 122374165

IUPACN-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(3,4,5-trimethoxyphenyl)ethyl]acetamide
SMILESCOc1cc(C(C)(NC(C)=O)B2OC(C)(C)C(C)(C)O2)cc(OC)c1OC
InChIInChI=1S/C19H30BNO6/c1-12(22)21-19(6,20-26-17(2,3)18(4,5)27-20)13-10-14(23-7)16(25-9)15(11-13)24-8/h10-11H,1-9H3,(H,21,22)
InChIKeyRNGCPWQCCQLFCS-UHFFFAOYSA-N
MW379.26 g/mol
LogP2.70
Rot. Bonds6

About N-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(3,4,5-trimethoxyphenyl)ethyl]acetamide

N-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(3,4,5-trimethoxyphenyl)ethyl]acetamide (PubChem CID 122374165) has the molecular formula C19H30BNO6 and a molecular weight of 379.26 g/mol. Its IUPAC name is N-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(3,4,5-trimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound NameN-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(3,4,5-trimethoxyphenyl)ethyl]acetamide
PubChem CID122374165
Molecular FormulaC19H30BNO6
Molecular Weight379.26 g/mol
Exact Mass379.22
IUPAC NameN-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(3,4,5-trimethoxyphenyl)ethyl]acetamide
SMILESCOc1cc(C(C)(NC(C)=O)B2OC(C)(C)C(C)(C)O2)cc(OC)c1OC
InChIInChI=1S/C19H30BNO6/c1-12(22)21-19(6,20-26-17(2,3)18(4,5)27-20)13-10-14(23-7)16(25-9)15(11-13)24-8/h10-11H,1-9H3,(H,21,22)
InChIKeyRNGCPWQCCQLFCS-UHFFFAOYSA-N
XLogP2.70
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)propan-2-yl]acetamide
CID 110441193
N'-acetyl-3,4,5-trimethoxybenzohydrazide
CID 913637
1-bromo-1-(3,4,5-trimethoxyphenyl)ethanol
CID 175796351
2,2,4,4-tetramethyl-3-(3,4,5-trimethoxyphenyl)pentan-3-ol
CID 23270185
2-acetamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 2740034
2-hydroxy-2-phenyl-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 139609935
N-(tert-butylcarbamoyl)-2-(3,4,5-trimethoxyanilino)propanamide
CID 46666987
N-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 56973232
2-amino-2-(5-tert-butyl-2,3-dimethoxyphenyl)acetic acid
CID 117421670
N-(1-bromo-2-methylpropan-2-yl)-3,4,5-trimethoxybenzamide
CID 114307867
1-(4-tert-butyl-2,6-dimethoxyphenyl)ethanone
CID 67914983
5-(2-hydroxypropan-2-yl)-2,3-dimethoxybenzoic acid
CID 117352931

Frequently Asked Questions

What is the IUPAC name of N-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(3,4,5-trimethoxyphenyl)ethyl]acetamide?
The IUPAC name of N-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(3,4,5-trimethoxyphenyl)ethyl]acetamide (CID 122374165) is N-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(3,4,5-trimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for N-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(3,4,5-trimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for N-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(3,4,5-trimethoxyphenyl)ethyl]acetamide is COc1cc(C(C)(NC(C)=O)B2OC(C)(C)C(C)(C)O2)cc(OC)c1OC.
What is the InChIKey of N-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(3,4,5-trimethoxyphenyl)ethyl]acetamide?
The InChIKey is RNGCPWQCCQLFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BNO6/c1-12(22)21-19(6,20-26-17(2,3)18(4,5)27-20)13-10-14(23-7)16(25-9)15(11-13)24-8/h10-11H,1-9H3,(H,21,22).
What are the key properties of N-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(3,4,5-trimethoxyphenyl)ethyl]acetamide?
N-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(3,4,5-trimethoxyphenyl)ethyl]acetamide has a molecular weight of 379.26 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(3,4,5-trimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 122374165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).