CID 89180418

C18H19BN2O2 — CID 89180418

IUPAC—
SMILES[B]c1cccc(C2(c3ccc(OC(C)C)cc3)COC(N)=N2)c1
InChIInChI=1S/C18H19BN2O2/c1-12(2)23-16-8-6-13(7-9-16)18(11-22-17(20)21-18)14-4-3-5-15(19)10-14/h3-10,12H,11H2,1-2H3,(H2,20,21)
InChIKeyGASFDCPGVMUEEE-UHFFFAOYSA-N
MW306.17 g/mol
LogP1.86
Rot. Bonds4

About CID 89180418

CID 89180418 (PubChem CID 89180418) has the molecular formula C18H19BN2O2 and a molecular weight of 306.17 g/mol.

Molecular Properties

Compound NameCID 89180418
PubChem CID89180418
Molecular FormulaC18H19BN2O2
Molecular Weight306.17 g/mol
Exact Mass306.15
IUPAC Name—
SMILES[B]c1cccc(C2(c3ccc(OC(C)C)cc3)COC(N)=N2)c1
InChIInChI=1S/C18H19BN2O2/c1-12(2)23-16-8-6-13(7-9-16)18(11-22-17(20)21-18)14-4-3-5-15(19)10-14/h3-10,12H,11H2,1-2H3,(H2,20,21)
InChIKeyGASFDCPGVMUEEE-UHFFFAOYSA-N
XLogP1.86
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.17
LogP ≤ 51.86
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

(4S)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-propan-2-yloxyphenyl)-5H-1,3-oxazol-2-amine
CID 67349588
(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
4-[3-(6-fluoro-3-pyridinyl)phenyl]-4-(4-methoxyphenyl)-5H-1,3-oxazol-2-amine;propane
CID 143850368
(4S)-4-[3-(3-chlorophenyl)phenyl]-4-(3-methylphenyl)-5H-1,3-oxazol-2-amine
CID 67347783
5-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]-2-(difluoromethoxy)phenol
CID 162557304
(4S)-4-[3-(6-fluoro-3-pyridinyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine
CID 67348455
4-[4-(difluoromethoxy)-3-methylphenyl]-4-(3-pyrazin-2-ylphenyl)-5H-1,3-oxazol-2-amine;formic acid
CID 67345684
(4S)-4-(4-ethoxy-3-methylphenyl)-4-(3-pyrimidin-5-ylphenyl)-5H-1,3-oxazol-2-amine
CID 67347062
4-(3-bromophenyl)-4-[3-chloro-4-(difluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine;1-[3-chloro-4-(difluoromethoxy)phenyl]ethanone
CID 87365411
4-[3-(3-chlorophenyl)phenyl]-4-(4-ethoxy-3-methylphenyl)-5H-1,3-oxazol-2-amine;methanol
CID 143850366
4-(3-fluoro-4-methoxyphenyl)-4-(3-pyridin-3-ylphenyl)-5H-1,3-oxazol-2-amine;formic acid
CID 67349260

Frequently Asked Questions

What is the IUPAC name of CID 89180418?
The IUPAC name of CID 89180418 (CID 89180418) is not available.
What is the SMILES notation for CID 89180418?
The canonical SMILES for CID 89180418 is [B]c1cccc(C2(c3ccc(OC(C)C)cc3)COC(N)=N2)c1.
What is the InChIKey of CID 89180418?
The InChIKey is GASFDCPGVMUEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BN2O2/c1-12(2)23-16-8-6-13(7-9-16)18(11-22-17(20)21-18)14-4-3-5-15(19)10-14/h3-10,12H,11H2,1-2H3,(H2,20,21).
What are the key properties of CID 89180418?
CID 89180418 has a molecular weight of 306.17 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89180418 is sourced from PubChem (CID 89180418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).