N-[3-(3,4-diamino-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide

C18H28BN3O3 — CID 170807932

IUPACN-[3-(3,4-diamino-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
SMILESCC(=O)NCC(=Cc1cc(C)c(N)c(N)c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H28BN3O3/c1-11-7-13(9-15(20)16(11)21)8-14(10-22-12(2)23)19-24-17(3,4)18(5,6)25-19/h7-9H,10,20-21H2,1-6H3,(H,22,23)
InChIKeyLVEOKNVFWJUHAT-UHFFFAOYSA-N
MW345.25 g/mol
LogP2.31
Rot. Bonds4

About N-[3-(3,4-diamino-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide

N-[3-(3,4-diamino-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide (PubChem CID 170807932) has the molecular formula C18H28BN3O3 and a molecular weight of 345.25 g/mol. Its IUPAC name is N-[3-(3,4-diamino-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide.

Molecular Properties

Compound NameN-[3-(3,4-diamino-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
PubChem CID170807932
Molecular FormulaC18H28BN3O3
Molecular Weight345.25 g/mol
Exact Mass345.22
IUPAC NameN-[3-(3,4-diamino-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
SMILESCC(=O)NCC(=Cc1cc(C)c(N)c(N)c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H28BN3O3/c1-11-7-13(9-15(20)16(11)21)8-14(10-22-12(2)23)19-24-17(3,4)18(5,6)25-19/h7-9H,10,20-21H2,1-6H3,(H,22,23)
InChIKeyLVEOKNVFWJUHAT-UHFFFAOYSA-N
XLogP2.31
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-hydroxy-3,5-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807891
N-[3-(3-amino-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807697
N-[3-(2,6-dimethyl-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807694
N-[3-(2,6-dichloro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808909
N-[3-(5-amino-6-chloro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807600
N-[3-(5-amino-6-fluoro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807601
N-[3-(4-formyl-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807894
N-[3-(3-aminophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807454
N-[3-(4-amino-2-chloro-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807966
N-[3-(2-amino-4,5-difluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808017
N-[3-(5-amino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807685
N-[3-[3,5-difluoro-4-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808299

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-diamino-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
The IUPAC name of N-[3-(3,4-diamino-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide (CID 170807932) is N-[3-(3,4-diamino-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide.
What is the SMILES notation for N-[3-(3,4-diamino-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
The canonical SMILES for N-[3-(3,4-diamino-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide is CC(=O)NCC(=Cc1cc(C)c(N)c(N)c1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-[3-(3,4-diamino-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
The InChIKey is LVEOKNVFWJUHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BN3O3/c1-11-7-13(9-15(20)16(11)21)8-14(10-22-12(2)23)19-24-17(3,4)18(5,6)25-19/h7-9H,10,20-21H2,1-6H3,(H,22,23).
What are the key properties of N-[3-(3,4-diamino-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
N-[3-(3,4-diamino-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide has a molecular weight of 345.25 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-diamino-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide is sourced from PubChem (CID 170807932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).