N,N-bis(2-hydroxyethyl)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide

C19H30BNO5 — CID 175662974

IUPACN,N-bis(2-hydroxyethyl)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
SMILESCC1(C)OB(c2ccccc2CCC(=O)N(CCO)CCO)OC1(C)C
InChIInChI=1S/C19H30BNO5/c1-18(2)19(3,4)26-20(25-18)16-8-6-5-7-15(16)9-10-17(24)21(11-13-22)12-14-23/h5-8,22-23H,9-14H2,1-4H3
InChIKeyWRKZBWYRRHAZIM-UHFFFAOYSA-N
MW363.26 g/mol
LogP0.73
Rot. Bonds8

About N,N-bis(2-hydroxyethyl)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide

N,N-bis(2-hydroxyethyl)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide (PubChem CID 175662974) has the molecular formula C19H30BNO5 and a molecular weight of 363.26 g/mol. Its IUPAC name is N,N-bis(2-hydroxyethyl)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide.

Molecular Properties

Compound NameN,N-bis(2-hydroxyethyl)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
PubChem CID175662974
Molecular FormulaC19H30BNO5
Molecular Weight363.26 g/mol
Exact Mass363.22
IUPAC NameN,N-bis(2-hydroxyethyl)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
SMILESCC1(C)OB(c2ccccc2CCC(=O)N(CCO)CCO)OC1(C)C
InChIInChI=1S/C19H30BNO5/c1-18(2)19(3,4)26-20(25-18)16-8-6-5-7-15(16)9-10-17(24)21(11-13-22)12-14-23/h5-8,22-23H,9-14H2,1-4H3
InChIKeyWRKZBWYRRHAZIM-UHFFFAOYSA-N
XLogP0.73
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoic acid
CID 175489052
3-(2-chlorophenyl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)propanamide
CID 115902164
ethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate
CID 145270599
N-methyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine
CID 79662983
1-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]urea
CID 164643922
2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanethioamide
CID 75486748
ethyl N-[6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexyl]carbamate
CID 177141204
2-[2-(ethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661646
2-[2-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162194609
(2-oxochromen-7-yl) 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 168849134
3-(3-tert-butyl-2-hydroxyphenyl)-N-ethyl-N-(2-hydroxyethyl)propanamide
CID 21199638
N-(2-hydroxyethyl)-N-methyl-3-(2-methylphenyl)propanamide
CID 62366240

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-hydroxyethyl)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide?
The IUPAC name of N,N-bis(2-hydroxyethyl)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide (CID 175662974) is N,N-bis(2-hydroxyethyl)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide.
What is the SMILES notation for N,N-bis(2-hydroxyethyl)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide?
The canonical SMILES for N,N-bis(2-hydroxyethyl)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide is CC1(C)OB(c2ccccc2CCC(=O)N(CCO)CCO)OC1(C)C.
What is the InChIKey of N,N-bis(2-hydroxyethyl)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide?
The InChIKey is WRKZBWYRRHAZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BNO5/c1-18(2)19(3,4)26-20(25-18)16-8-6-5-7-15(16)9-10-17(24)21(11-13-22)12-14-23/h5-8,22-23H,9-14H2,1-4H3.
What are the key properties of N,N-bis(2-hydroxyethyl)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide?
N,N-bis(2-hydroxyethyl)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide has a molecular weight of 363.26 g/mol, XLogP of 0.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-hydroxyethyl)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide is sourced from PubChem (CID 175662974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).