CID 156744605

C14H16BNO3 — CID 156744605

IUPAC—
SMILES[B]C#CCNC(=O)COCCOc1cccc(C)c1
InChIInChI=1S/C14H16BNO3/c1-12-4-2-5-13(10-12)19-9-8-18-11-14(17)16-7-3-6-15/h2,4-5,10H,7-9,11H2,1H3,(H,16,17)
InChIKeyHJYGZBQHNSUISX-UHFFFAOYSA-N
MW257.10 g/mol
LogP0.64
Rot. Bonds7

About CID 156744605

CID 156744605 (PubChem CID 156744605) has the molecular formula C14H16BNO3 and a molecular weight of 257.10 g/mol.

Molecular Properties

Compound NameCID 156744605
PubChem CID156744605
Molecular FormulaC14H16BNO3
Molecular Weight257.10 g/mol
Exact Mass257.12
IUPAC Name—
SMILES[B]C#CCNC(=O)COCCOc1cccc(C)c1
InChIInChI=1S/C14H16BNO3/c1-12-4-2-5-13(10-12)19-9-8-18-11-14(17)16-7-3-6-15/h2,4-5,10H,7-9,11H2,1H3,(H,16,17)
InChIKeyHJYGZBQHNSUISX-UHFFFAOYSA-N
XLogP0.64
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.10
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 156744605 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
N-[4-(3-bromophenoxy)but-2-ynyl]-2-(3-methylphenoxy)acetamide
CID 90576515
2-[2-[1-azido-2-(3-methylphenoxy)ethoxy]ethoxy]-N-(4,4-dimethylpent-2-ynyl)acetamide
CID 169079678
2-[2-[3-(3-methylphenoxy)propanoylamino]ethoxy]acetic acid
CID 79457981
5-(3-methylphenoxy)-N-prop-2-ynylpentanamide
CID 60584237
N-ethyl-3-(3-methylphenoxy)propanamide
CID 2129235
2-ethoxy-N'-[2-(3-methylphenoxy)acetyl]acetohydrazide
CID 17140856
N-[2-(4-methoxyphenoxy)ethyl]-2-(3-methylphenoxy)acetamide
CID 8935101
2-(3-methylphenoxy)-N-(4-morpholin-4-ylbut-2-ynyl)acetamide
CID 71792695
2-(3-cyanophenoxy)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 9457314
N-methyl-2-(3-methylphenoxy)acetamide
CID 15943355
2-(3-methylphenoxy)-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide
CID 86928887

Frequently Asked Questions

What is the IUPAC name of CID 156744605?
The IUPAC name of CID 156744605 (CID 156744605) is not available.
What is the SMILES notation for CID 156744605?
The canonical SMILES for CID 156744605 is [B]C#CCNC(=O)COCCOc1cccc(C)c1.
What is the InChIKey of CID 156744605?
The InChIKey is HJYGZBQHNSUISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BNO3/c1-12-4-2-5-13(10-12)19-9-8-18-11-14(17)16-7-3-6-15/h2,4-5,10H,7-9,11H2,1H3,(H,16,17).
What are the key properties of CID 156744605?
CID 156744605 has a molecular weight of 257.10 g/mol, XLogP of 0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156744605 is sourced from PubChem (CID 156744605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).