N-[3-(2-phenyl-1H-1,2-benzazaborinin-3-yl)propyl]acetamide

C19H21BN2O — CID 162407057

IUPACN-[3-(2-phenyl-1H-1,2-benzazaborinin-3-yl)propyl]acetamide
SMILESCC(=O)NCCCC1=Cc2ccccc2NB1c1ccccc1
InChIInChI=1S/C19H21BN2O/c1-15(23)21-13-7-11-18-14-16-8-5-6-12-19(16)22-20(18)17-9-3-2-4-10-17/h2-6,8-10,12,14,22H,7,11,13H2,1H3,(H,21,23)
InChIKeyARJNCMYZFVADSQ-UHFFFAOYSA-N
MW304.20 g/mol
LogP2.85
Rot. Bonds5

About N-[3-(2-phenyl-1H-1,2-benzazaborinin-3-yl)propyl]acetamide

N-[3-(2-phenyl-1H-1,2-benzazaborinin-3-yl)propyl]acetamide (PubChem CID 162407057) has the molecular formula C19H21BN2O and a molecular weight of 304.20 g/mol. Its IUPAC name is N-[3-(2-phenyl-1H-1,2-benzazaborinin-3-yl)propyl]acetamide.

Molecular Properties

Compound NameN-[3-(2-phenyl-1H-1,2-benzazaborinin-3-yl)propyl]acetamide
PubChem CID162407057
Molecular FormulaC19H21BN2O
Molecular Weight304.20 g/mol
Exact Mass304.17
IUPAC NameN-[3-(2-phenyl-1H-1,2-benzazaborinin-3-yl)propyl]acetamide
SMILESCC(=O)NCCCC1=Cc2ccccc2NB1c1ccccc1
InChIInChI=1S/C19H21BN2O/c1-15(23)21-13-7-11-18-14-16-8-5-6-12-19(16)22-20(18)17-9-3-2-4-10-17/h2-6,8-10,12,14,22H,7,11,13H2,1H3,(H,21,23)
InChIKeyARJNCMYZFVADSQ-UHFFFAOYSA-N
XLogP2.85
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 58997658
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CID 110292134
N-(4-acetamidobutyl)-2-phenoxyacetamide
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N-[3-(3-phenyl-1H-indol-2-yl)propyl]acetamide
CID 71418732
N-(4-acetamidobutyl)-3-methyl-3-phenylbutanamide
CID 110356790
N-(3-acetamidopropyl)-3-methyl-3-phenylbutanamide
CID 110309467
N-(4-phenylpent-4-enyl)acetamide
CID 10798197
N-(3-deuterio-4-oxo-4-phenylbutyl)acetamide
CID 10632099
N-(3-acetamidopropyl)acetamide
CID 5147555
N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]acetamide
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CID 67657412

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-phenyl-1H-1,2-benzazaborinin-3-yl)propyl]acetamide?
The IUPAC name of N-[3-(2-phenyl-1H-1,2-benzazaborinin-3-yl)propyl]acetamide (CID 162407057) is N-[3-(2-phenyl-1H-1,2-benzazaborinin-3-yl)propyl]acetamide.
What is the SMILES notation for N-[3-(2-phenyl-1H-1,2-benzazaborinin-3-yl)propyl]acetamide?
The canonical SMILES for N-[3-(2-phenyl-1H-1,2-benzazaborinin-3-yl)propyl]acetamide is CC(=O)NCCCC1=Cc2ccccc2NB1c1ccccc1.
What is the InChIKey of N-[3-(2-phenyl-1H-1,2-benzazaborinin-3-yl)propyl]acetamide?
The InChIKey is ARJNCMYZFVADSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BN2O/c1-15(23)21-13-7-11-18-14-16-8-5-6-12-19(16)22-20(18)17-9-3-2-4-10-17/h2-6,8-10,12,14,22H,7,11,13H2,1H3,(H,21,23).
What are the key properties of N-[3-(2-phenyl-1H-1,2-benzazaborinin-3-yl)propyl]acetamide?
N-[3-(2-phenyl-1H-1,2-benzazaborinin-3-yl)propyl]acetamide has a molecular weight of 304.20 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-phenyl-1H-1,2-benzazaborinin-3-yl)propyl]acetamide is sourced from PubChem (CID 162407057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).