CID 170586545

C19H40BN2O — CID 170586545

IUPAC—
SMILESCC.CC[B]CC(=O)N1CCN(CC(C)(C)CC(C)(C)C)CC1
InChIInChI=1S/C17H34BN2O.C2H6/c1-7-18-12-15(21)20-10-8-19(9-11-20)14-17(5,6)13-16(2,3)4;1-2/h7-14H2,1-6H3;1-2H3
InChIKeyQDBBFGWGRLUVIN-UHFFFAOYSA-N
MW323.35 g/mol
LogP4.18
Rot. Bonds6

About CID 170586545

CID 170586545 (PubChem CID 170586545) has the molecular formula C19H40BN2O and a molecular weight of 323.35 g/mol.

Molecular Properties

Compound NameCID 170586545
PubChem CID170586545
Molecular FormulaC19H40BN2O
Molecular Weight323.35 g/mol
Exact Mass323.32
IUPAC Name—
SMILESCC.CC[B]CC(=O)N1CCN(CC(C)(C)CC(C)(C)C)CC1
InChIInChI=1S/C17H34BN2O.C2H6/c1-7-18-12-15(21)20-10-8-19(9-11-20)14-17(5,6)13-16(2,3)4;1-2/h7-14H2,1-6H3;1-2H3
InChIKeyQDBBFGWGRLUVIN-UHFFFAOYSA-N
XLogP4.18
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-(2,2,4,4-tetramethylpentyl)piperazine
CID 163906125
1-[4-(3-bromo-2,2-dimethylpropyl)piperazin-1-yl]ethanone
CID 65000467
3,3-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 71782653
tert-butyl 4-(3-hydroxy-2,2-dimethylpropyl)piperazine-1-carboxylate
CID 15718283
1-[4-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]piperazin-1-yl]propan-1-one
CID 138531752
1-[4,7-di(propanoyl)-1,4,7-triazonan-1-yl]propan-1-one;ethane;propane
CID 177209805
1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-(oxan-2-yl)ethanone
CID 110629424
N-ethyl-4-(2-hydroxy-2-methylpropyl)-N-methylpiperazine-1-carboxamide
CID 79159489
1,3-bis(4-ethylpiperazin-1-yl)propane-1,3-dione
CID 108944495
3-amino-1-(4-ethylpiperazin-1-yl)-3-methylbutan-1-one
CID 64685940
(2S)-1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-hydroxypropan-1-one
CID 146606685
1-(2,2,4,4,5-pentamethylhexyl)-4-propan-2-ylpiperazine
CID 162767005

Frequently Asked Questions

What is the IUPAC name of CID 170586545?
The IUPAC name of CID 170586545 (CID 170586545) is not available.
What is the SMILES notation for CID 170586545?
The canonical SMILES for CID 170586545 is CC.CC[B]CC(=O)N1CCN(CC(C)(C)CC(C)(C)C)CC1.
What is the InChIKey of CID 170586545?
The InChIKey is QDBBFGWGRLUVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34BN2O.C2H6/c1-7-18-12-15(21)20-10-8-19(9-11-20)14-17(5,6)13-16(2,3)4;1-2/h7-14H2,1-6H3;1-2H3.
What are the key properties of CID 170586545?
CID 170586545 has a molecular weight of 323.35 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170586545 is sourced from PubChem (CID 170586545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).