CID 165403948

C18H31B4ClN4O — CID 165403948

IUPAC—
SMILESC.NC(N)=C/C=C(\N)Cl.[B]C1([B])CC([B])([B])C2CN(CC3CCOCC3)CC21
InChIInChI=1S/C13H19B4NO.C4H8ClN3.CH4/c14-12(15)8-13(16,17)11-7-18(6-10(11)12)5-9-1-3-19-4-2-9;5-3(6)1-2-4(7)8;/h9-11H,1-8H2;1-2H,6-8H2;1H4/b;3-1-;
InChIKeyRMAVGUDRJLSGKH-XOLITGDFSA-N
MW398.17 g/mol
LogP0.69
Rot. Bonds3

About CID 165403948

CID 165403948 (PubChem CID 165403948) has the molecular formula C18H31B4ClN4O and a molecular weight of 398.17 g/mol.

Molecular Properties

Compound NameCID 165403948
PubChem CID165403948
Molecular FormulaC18H31B4ClN4O
Molecular Weight398.17 g/mol
Exact Mass398.26
IUPAC Name—
SMILESC.NC(N)=C/C=C(\N)Cl.[B]C1([B])CC([B])([B])C2CN(CC3CCOCC3)CC21
InChIInChI=1S/C13H19B4NO.C4H8ClN3.CH4/c14-12(15)8-13(16,17)11-7-18(6-10(11)12)5-9-1-3-19-4-2-9;5-3(6)1-2-4(7)8;/h9-11H,1-8H2;1-2H,6-8H2;1H4/b;3-1-;
InChIKeyRMAVGUDRJLSGKH-XOLITGDFSA-N
XLogP0.69
TPSA90.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.17
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

CID 165403949
CID 165403949
4-(oxan-4-ylmethyl)morpholine
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[1-(oxan-4-ylmethyl)piperidin-3-yl]methanol
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1-(oxan-4-ylmethyl)piperidine-4-carboxamide
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CID 119923993
1-(oxan-4-ylmethyl)piperidine-3,4-dicarboxylic acid
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[1-(oxan-4-ylmethyl)piperidin-4-yl]methanamine;dihydrochloride
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2-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanamine
CID 62385284
4-methyl-1-(oxan-4-ylmethyl)piperidin-3-ol
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4-chloro-3-methyl-1-(oxan-4-ylmethyl)piperidine
CID 114682309

Frequently Asked Questions

What is the IUPAC name of CID 165403948?
The IUPAC name of CID 165403948 (CID 165403948) is not available.
What is the SMILES notation for CID 165403948?
The canonical SMILES for CID 165403948 is C.NC(N)=C/C=C(\N)Cl.[B]C1([B])CC([B])([B])C2CN(CC3CCOCC3)CC21.
What is the InChIKey of CID 165403948?
The InChIKey is RMAVGUDRJLSGKH-XOLITGDFSA-N. The full InChI is InChI=1S/C13H19B4NO.C4H8ClN3.CH4/c14-12(15)8-13(16,17)11-7-18(6-10(11)12)5-9-1-3-19-4-2-9;5-3(6)1-2-4(7)8;/h9-11H,1-8H2;1-2H,6-8H2;1H4/b;3-1-;.
What are the key properties of CID 165403948?
CID 165403948 has a molecular weight of 398.17 g/mol, XLogP of 0.69, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165403948 is sourced from PubChem (CID 165403948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).