CID 158955004

C14H22BN2O6 — CID 158955004

IUPAC—
SMILESCC(C)(C)OC(=O)NCCOCCOc1cc(O[B]O)ccn1
InChIInChI=1S/C14H22BN2O6/c1-14(2,3)22-13(18)17-6-7-20-8-9-21-12-10-11(23-15-19)4-5-16-12/h4-5,10,19H,6-9H2,1-3H3,(H,17,18)
InChIKeyBUTOSBMPDIDDHZ-UHFFFAOYSA-N
MW325.15 g/mol
LogP0.91
Rot. Bonds9

About CID 158955004

CID 158955004 (PubChem CID 158955004) has the molecular formula C14H22BN2O6 and a molecular weight of 325.15 g/mol.

Molecular Properties

Compound NameCID 158955004
PubChem CID158955004
Molecular FormulaC14H22BN2O6
Molecular Weight325.15 g/mol
Exact Mass325.16
IUPAC Name—
SMILESCC(C)(C)OC(=O)NCCOCCOc1cc(O[B]O)ccn1
InChIInChI=1S/C14H22BN2O6/c1-14(2,3)22-13(18)17-6-7-20-8-9-21-12-10-11(23-15-19)4-5-16-12/h4-5,10,19H,6-9H2,1-3H3,(H,17,18)
InChIKeyBUTOSBMPDIDDHZ-UHFFFAOYSA-N
XLogP0.91
TPSA99.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.15
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

tert-butyl N-[2-[2-[2-[2-(6-chloropyrimidin-4-yl)oxyethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140799488
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
tert-butyl N-[2-[2-[2-[2-(4-iodophenoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 138695945
6-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]quinoline-4-carboxylic acid
CID 175982513
methyl 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 177055235
tert-butyl N-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethyl]carbamate
CID 167312771
tert-butyl N-[2-(6-chloropyrimidin-4-yl)oxyethyl]carbamate
CID 175662867
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563889
tert-butyl N-[2-[2-[2-[2-[2-[[4-[[5-(4-aminophenyl)-4-cyano-1H-pyrazol-3-yl]amino]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 168945781
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 126480541
tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
CID 159460097
tert-butyl N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]carbamate
CID 157037033

Frequently Asked Questions

What is the IUPAC name of CID 158955004?
The IUPAC name of CID 158955004 (CID 158955004) is not available.
What is the SMILES notation for CID 158955004?
The canonical SMILES for CID 158955004 is CC(C)(C)OC(=O)NCCOCCOc1cc(O[B]O)ccn1.
What is the InChIKey of CID 158955004?
The InChIKey is BUTOSBMPDIDDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BN2O6/c1-14(2,3)22-13(18)17-6-7-20-8-9-21-12-10-11(23-15-19)4-5-16-12/h4-5,10,19H,6-9H2,1-3H3,(H,17,18).
What are the key properties of CID 158955004?
CID 158955004 has a molecular weight of 325.15 g/mol, XLogP of 0.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158955004 is sourced from PubChem (CID 158955004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).