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

C19H28BN3O5 — CID 170808737

IUPACN-[3-[2-(hydrazinecarbonyl)-4-methoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
SMILESCOc1ccc(C=C(CNC(C)=O)B2OC(C)(C)C(C)(C)O2)c(C(=O)NN)c1
InChIInChI=1S/C19H28BN3O5/c1-12(24)22-11-14(20-27-18(2,3)19(4,5)28-20)9-13-7-8-15(26-6)10-16(13)17(25)23-21/h7-10H,11,21H2,1-6H3,(H,22,24)(H,23,25)
InChIKeyOVGZLBVWVCOARU-UHFFFAOYSA-N
MW389.26 g/mol
LogP1.45
Rot. Bonds6

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

N-[3-[2-(hydrazinecarbonyl)-4-methoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide (PubChem CID 170808737) has the molecular formula C19H28BN3O5 and a molecular weight of 389.26 g/mol. Its IUPAC name is N-[3-[2-(hydrazinecarbonyl)-4-methoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-(hydrazinecarbonyl)-4-methoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
PubChem CID170808737
Molecular FormulaC19H28BN3O5
Molecular Weight389.26 g/mol
Exact Mass389.21
IUPAC NameN-[3-[2-(hydrazinecarbonyl)-4-methoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
SMILESCOc1ccc(C=C(CNC(C)=O)B2OC(C)(C)C(C)(C)O2)c(C(=O)NN)c1
InChIInChI=1S/C19H28BN3O5/c1-12(24)22-11-14(20-27-18(2,3)19(4,5)28-20)9-13-7-8-15(26-6)10-16(13)17(25)23-21/h7-10H,11,21H2,1-6H3,(H,22,24)(H,23,25)
InChIKeyOVGZLBVWVCOARU-UHFFFAOYSA-N
XLogP1.45
TPSA111.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.26
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-methoxybenzoic acid
CID 170808507
5-methoxy-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzohydrazide
CID 170803850
N-[3-(2-amino-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808063
N-[3-(2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807581
N-[3-[2-bromo-4-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808960
N-[3-(2-hydroxy-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807823
N-[3-(5-chloro-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807845
methyl 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-aminobenzoate
CID 170808544
N-[3-[5-(hydroxymethyl)-2-methoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808236
methyl 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carboxylate
CID 170808381
methyl 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carboxylate
CID 170807809
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(hydrazinecarbonyl)-4-methoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
The IUPAC name of N-[3-[2-(hydrazinecarbonyl)-4-methoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide (CID 170808737) is N-[3-[2-(hydrazinecarbonyl)-4-methoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide.
What is the SMILES notation for N-[3-[2-(hydrazinecarbonyl)-4-methoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
The canonical SMILES for N-[3-[2-(hydrazinecarbonyl)-4-methoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide is COc1ccc(C=C(CNC(C)=O)B2OC(C)(C)C(C)(C)O2)c(C(=O)NN)c1.
What is the InChIKey of N-[3-[2-(hydrazinecarbonyl)-4-methoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
The InChIKey is OVGZLBVWVCOARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BN3O5/c1-12(24)22-11-14(20-27-18(2,3)19(4,5)28-20)9-13-7-8-15(26-6)10-16(13)17(25)23-21/h7-10H,11,21H2,1-6H3,(H,22,24)(H,23,25).
What are the key properties of N-[3-[2-(hydrazinecarbonyl)-4-methoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
N-[3-[2-(hydrazinecarbonyl)-4-methoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide has a molecular weight of 389.26 g/mol, XLogP of 1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(hydrazinecarbonyl)-4-methoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide is sourced from PubChem (CID 170808737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).