CID 123368728

C16H22BN3O2 — CID 123368728

IUPAC—
SMILES[B]c1cc(C)c2c(c1)nc(CNC(=O)OC(C)(C)C)n2CC
InChIInChI=1S/C16H22BN3O2/c1-6-20-13(9-18-15(21)22-16(3,4)5)19-12-8-11(17)7-10(2)14(12)20/h7-8H,6,9H2,1-5H3,(H,18,21)
InChIKeyITNROUKLIBIJIW-UHFFFAOYSA-N
MW299.18 g/mol
LogP2.18
Rot. Bonds3

About CID 123368728

CID 123368728 (PubChem CID 123368728) has the molecular formula C16H22BN3O2 and a molecular weight of 299.18 g/mol.

Molecular Properties

Compound NameCID 123368728
PubChem CID123368728
Molecular FormulaC16H22BN3O2
Molecular Weight299.18 g/mol
Exact Mass299.18
IUPAC Name—
SMILES[B]c1cc(C)c2c(c1)nc(CNC(=O)OC(C)(C)C)n2CC
InChIInChI=1S/C16H22BN3O2/c1-6-20-13(9-18-15(21)22-16(3,4)5)19-12-8-11(17)7-10(2)14(12)20/h7-8H,6,9H2,1-5H3,(H,18,21)
InChIKeyITNROUKLIBIJIW-UHFFFAOYSA-N
XLogP2.18
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.18
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazole-5-carboxylic acid
CID 134560810
methyl 3-[3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-5-yl]prop-2-enoate
CID 123408111
ethyl 1-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-morpholin-4-ylbenzimidazole-5-carboxylate
CID 122420304
tert-butyl N-[(7-ethyl-7,9-diazatricyclo[4.3.0.02,4]nona-1,3,5,8-tetraen-8-yl)methyl]carbamate;tert-butyl formate
CID 174972659
tert-butyl N-[2-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]carbamate
CID 91107429
tert-butyl N-[[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]methyl]carbamate
CID 11427584
3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-1-yl]propane-1-sulfonic acid
CID 134429078
tert-butyl N-[2-(2,6-dimethyl-4-sulfanylidene-1-pyridinyl)ethyl]carbamate
CID 13199803
tert-butyl N-[[5-(aminomethyl)-6-methoxy-4-methyl-2-pyridinyl]methyl]carbamate
CID 67951653
ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]acetate
CID 126666038
tert-butyl N-[(1-ethylpyrazol-3-yl)methyl]carbamate
CID 163355422
tert-butyl N-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)methyl]carbamate
CID 83669608

Frequently Asked Questions

What is the IUPAC name of CID 123368728?
The IUPAC name of CID 123368728 (CID 123368728) is not available.
What is the SMILES notation for CID 123368728?
The canonical SMILES for CID 123368728 is [B]c1cc(C)c2c(c1)nc(CNC(=O)OC(C)(C)C)n2CC.
What is the InChIKey of CID 123368728?
The InChIKey is ITNROUKLIBIJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BN3O2/c1-6-20-13(9-18-15(21)22-16(3,4)5)19-12-8-11(17)7-10(2)14(12)20/h7-8H,6,9H2,1-5H3,(H,18,21).
What are the key properties of CID 123368728?
CID 123368728 has a molecular weight of 299.18 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123368728 is sourced from PubChem (CID 123368728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).