CID 176955615

C21H28BN2O5 — CID 176955615

IUPAC—
SMILESC#CCOCCOCCOCCOCCC(=O)NCc1ccccc1C[B]C#N
InChIInChI=1S/C21H28BN2O5/c1-2-8-26-10-12-28-14-15-29-13-11-27-9-7-21(25)24-17-20-6-4-3-5-19(20)16-22-18-23/h1,3-6H,7-17H2,(H,24,25)
InChIKeyCSEFXELYSHABJV-UHFFFAOYSA-N
MW399.28 g/mol
LogP1.08
Rot. Bonds17

About CID 176955615

CID 176955615 (PubChem CID 176955615) has the molecular formula C21H28BN2O5 and a molecular weight of 399.28 g/mol.

Molecular Properties

Compound NameCID 176955615
PubChem CID176955615
Molecular FormulaC21H28BN2O5
Molecular Weight399.28 g/mol
Exact Mass399.21
IUPAC Name—
SMILESC#CCOCCOCCOCCOCCC(=O)NCc1ccccc1C[B]C#N
InChIInChI=1S/C21H28BN2O5/c1-2-8-26-10-12-28-14-15-29-13-11-27-9-7-21(25)24-17-20-6-4-3-5-19(20)16-22-18-23/h1,3-6H,7-17H2,(H,24,25)
InChIKeyCSEFXELYSHABJV-UHFFFAOYSA-N
XLogP1.08
TPSA89.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

N-(3-hydroxy-3-phenylpropyl)-3-prop-2-ynoxypropanamide
CID 109476501
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 138710366
3-[3-[3-oxo-3-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]propoxy]-2,2-bis[[3-oxo-3-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]propoxy]methyl]propoxy]-N-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 167313088
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-(2-prop-2-ynoxyethoxy)propanamide
CID 172937368
2-[2-[2-[2-[2-[2-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylazanium chloride
CID 138542496
N-[[2-(hydroxymethyl)phenyl]methyl]-3-methoxypropanamide
CID 110924169
N-[(2-methyl-6-oxo-1H-pyridin-4-yl)methyl]-3-prop-2-ynoxypropanamide
CID 138989298
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170901439
3-chloro-N-[(2-chlorophenyl)methyl]propanamide
CID 17126907
N-(2-hydroxy-3-methylbutyl)-3-prop-2-ynoxypropanamide
CID 109478558
N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-prop-2-ynoxypropanamide
CID 146368927
3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-oxo-3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]propoxy]propan-2-yl]propanamide
CID 146673145

Frequently Asked Questions

What is the IUPAC name of CID 176955615?
The IUPAC name of CID 176955615 (CID 176955615) is not available.
What is the SMILES notation for CID 176955615?
The canonical SMILES for CID 176955615 is C#CCOCCOCCOCCOCCC(=O)NCc1ccccc1C[B]C#N.
What is the InChIKey of CID 176955615?
The InChIKey is CSEFXELYSHABJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BN2O5/c1-2-8-26-10-12-28-14-15-29-13-11-27-9-7-21(25)24-17-20-6-4-3-5-19(20)16-22-18-23/h1,3-6H,7-17H2,(H,24,25).
What are the key properties of CID 176955615?
CID 176955615 has a molecular weight of 399.28 g/mol, XLogP of 1.08, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176955615 is sourced from PubChem (CID 176955615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).