CID 89180301

C18H19BN2O3 — CID 89180301

IUPAC—
SMILES[B]c1cccc(C2(c3ccc(OCCOC)cc3)COC(N)=N2)c1
InChIInChI=1S/C18H19BN2O3/c1-22-9-10-23-16-7-5-13(6-8-16)18(12-24-17(20)21-18)14-3-2-4-15(19)11-14/h2-8,11H,9-10,12H2,1H3,(H2,20,21)
InChIKeyVXGJRGTYJBLROF-UHFFFAOYSA-N
MW322.17 g/mol
LogP1.09
Rot. Bonds6

About CID 89180301

CID 89180301 (PubChem CID 89180301) has the molecular formula C18H19BN2O3 and a molecular weight of 322.17 g/mol.

Molecular Properties

Compound NameCID 89180301
PubChem CID89180301
Molecular FormulaC18H19BN2O3
Molecular Weight322.17 g/mol
Exact Mass322.15
IUPAC Name—
SMILES[B]c1cccc(C2(c3ccc(OCCOC)cc3)COC(N)=N2)c1
InChIInChI=1S/C18H19BN2O3/c1-22-9-10-23-16-7-5-13(6-8-16)18(12-24-17(20)21-18)14-3-2-4-15(19)11-14/h2-8,11H,9-10,12H2,1H3,(H2,20,21)
InChIKeyVXGJRGTYJBLROF-UHFFFAOYSA-N
XLogP1.09
TPSA66.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.17
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

CID 89180418
CID 89180418
4-[3-(6-fluoro-3-pyridinyl)phenyl]-4-(4-methoxyphenyl)-5H-1,3-oxazol-2-amine;propane
CID 143850368
(4S)-4-(3-bromophenyl)-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine
CID 67346654
4-[3-(3-methoxyphenyl)-4-methylphenyl]-4-phenyl-5H-1,3-oxazol-2-amine
CID 143850363
(4S)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-propan-2-yloxyphenyl)-5H-1,3-oxazol-2-amine
CID 67349588
(4S)-4-[3-(3-chlorophenyl)phenyl]-4-(3-methylphenyl)-5H-1,3-oxazol-2-amine
CID 67347783
4-[3-(3-chlorophenyl)phenyl]-4-(4-ethoxy-3-methylphenyl)-5H-1,3-oxazol-2-amine;4-(4-methoxy-3-methylphenyl)-4-[3-(3-methoxyphenyl)phenyl]-5H-1,3-oxazol-2-amine
CID 161115031
4-[3-(3-chlorophenyl)phenyl]-4-(4-ethoxy-3-methylphenyl)-5H-1,3-oxazol-2-amine;methanol
CID 143850366
1-[3-(2-methoxyethoxy)phenyl]cyclopropan-1-amine
CID 165348196
1-[4-(2-methoxyethoxy)phenyl]cyclobutan-1-amine
CID 117316587
4-(3-fluoro-4-methoxyphenyl)-4-(3-pyridin-3-ylphenyl)-5H-1,3-oxazol-2-amine;formic acid
CID 67349260
5,5-difluoro-4-methyl-4-[3-(3,3,3-trifluoropropoxy)phenyl]-6H-1,3-oxazin-2-amine
CID 71008927

Frequently Asked Questions

What is the IUPAC name of CID 89180301?
The IUPAC name of CID 89180301 (CID 89180301) is not available.
What is the SMILES notation for CID 89180301?
The canonical SMILES for CID 89180301 is [B]c1cccc(C2(c3ccc(OCCOC)cc3)COC(N)=N2)c1.
What is the InChIKey of CID 89180301?
The InChIKey is VXGJRGTYJBLROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BN2O3/c1-22-9-10-23-16-7-5-13(6-8-16)18(12-24-17(20)21-18)14-3-2-4-15(19)11-14/h2-8,11H,9-10,12H2,1H3,(H2,20,21).
What are the key properties of CID 89180301?
CID 89180301 has a molecular weight of 322.17 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89180301 is sourced from PubChem (CID 89180301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).