CID 168941428

C7H13BN2O — CID 168941428

IUPAC—
SMILES[B]C1CCN(C(=O)CNC)C1
InChIInChI=1S/C7H13BN2O/c1-9-4-7(11)10-3-2-6(8)5-10/h6,9H,2-5H2,1H3
InChIKeySETCDUDSNUCRGO-UHFFFAOYSA-N
MW152.01 g/mol
LogP-0.60
Rot. Bonds2

About CID 168941428

CID 168941428 (PubChem CID 168941428) has the molecular formula C7H13BN2O and a molecular weight of 152.01 g/mol.

Molecular Properties

Compound NameCID 168941428
PubChem CID168941428
Molecular FormulaC7H13BN2O
Molecular Weight152.01 g/mol
Exact Mass152.11
IUPAC Name—
SMILES[B]C1CCN(C(=O)CNC)C1
InChIInChI=1S/C7H13BN2O/c1-9-4-7(11)10-3-2-6(8)5-10/h6,9H,2-5H2,1H3
InChIKeySETCDUDSNUCRGO-UHFFFAOYSA-N
XLogP-0.60
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.01
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(methylamino)ethanone
CID 129494766
1-(3-fluoropyrrolidin-1-yl)-2-(methylamino)ethanone
CID 121200892
1-(3-methoxypyrrolidin-1-yl)-2-(methylamino)ethanone
CID 83628524
2-(methylamino)-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 59542495
2-[(3S)-1-[2-(methylamino)acetyl]pyrrolidin-3-yl]acetamide
CID 178168111
1-(4-ethylpiperidin-1-yl)-2-(methylamino)ethanone
CID 60963767
2-(methylamino)-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]ethanone
CID 119789471
1-[4-(1-hydroxyethyl)piperidin-1-yl]-2-(methylamino)ethanone
CID 103810252
1-(4-tert-butylpiperidin-1-yl)-2-(methylamino)ethanone;hydrochloride
CID 119762682
(3R)-1-[2-(methylamino)acetyl]piperidine-3-carboxylic acid
CID 81120275
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(methylamino)ethanone
CID 107220659
2-(methylamino)-1-(3-morpholin-4-ylpyrrolidin-1-yl)ethanone;dihydrochloride
CID 119858142

Frequently Asked Questions

What is the IUPAC name of CID 168941428?
The IUPAC name of CID 168941428 (CID 168941428) is not available.
What is the SMILES notation for CID 168941428?
The canonical SMILES for CID 168941428 is [B]C1CCN(C(=O)CNC)C1.
What is the InChIKey of CID 168941428?
The InChIKey is SETCDUDSNUCRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BN2O/c1-9-4-7(11)10-3-2-6(8)5-10/h6,9H,2-5H2,1H3.
What are the key properties of CID 168941428?
CID 168941428 has a molecular weight of 152.01 g/mol, XLogP of -0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168941428 is sourced from PubChem (CID 168941428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).