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

C18H26BClN2O3 — CID 170807966

IUPACN-[3-(4-amino-2-chloro-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)cc1Cl)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H26BClN2O3/c1-11-7-13(15(20)9-16(11)21)8-14(10-22-12(2)23)19-24-17(3,4)18(5,6)25-19/h7-9H,10,21H2,1-6H3,(H,22,23)
InChIKeyDAVSWVXBXIGXMO-UHFFFAOYSA-N
MW364.68 g/mol
LogP3.38
Rot. Bonds4

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

N-[3-(4-amino-2-chloro-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide (PubChem CID 170807966) has the molecular formula C18H26BClN2O3 and a molecular weight of 364.68 g/mol. Its IUPAC name is N-[3-(4-amino-2-chloro-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide.

Molecular Properties

Compound NameN-[3-(4-amino-2-chloro-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
PubChem CID170807966
Molecular FormulaC18H26BClN2O3
Molecular Weight364.68 g/mol
Exact Mass364.17
IUPAC NameN-[3-(4-amino-2-chloro-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)cc1Cl)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H26BClN2O3/c1-11-7-13(15(20)9-16(11)21)8-14(10-22-12(2)23)19-24-17(3,4)18(5,6)25-19/h7-9H,10,21H2,1-6H3,(H,22,23)
InChIKeyDAVSWVXBXIGXMO-UHFFFAOYSA-N
XLogP3.38
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.68
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(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-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-(2,4-difluoro-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807803
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
N-[3-[2-chloro-5-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807859
N-[3-(5-chloro-2-fluoro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808906
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-chloro-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807527
tert-butyl N-[3-(4-amino-2-chloro-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809654
N-[3-(3-amino-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807751
N-[3-(2-amino-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808063

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-2-chloro-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
The IUPAC name of 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) is N-[3-(4-amino-2-chloro-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-(4-amino-2-chloro-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
The canonical SMILES for N-[3-(4-amino-2-chloro-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)cc1Cl)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-[3-(4-amino-2-chloro-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
The InChIKey is DAVSWVXBXIGXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BClN2O3/c1-11-7-13(15(20)9-16(11)21)8-14(10-22-12(2)23)19-24-17(3,4)18(5,6)25-19/h7-9H,10,21H2,1-6H3,(H,22,23).
What are the key properties of N-[3-(4-amino-2-chloro-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
N-[3-(4-amino-2-chloro-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide has a molecular weight of 364.68 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-2-chloro-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide is sourced from PubChem (CID 170807966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).