[(3,3-dimethyl-1-pyridin-3-ylbutan-2-ylidene)amino] benzoate

C18H20N2O2 — CID 138858134

IUPAC[(3,3-dimethyl-1-pyridin-3-ylbutan-2-ylidene)amino] benzoate
SMILESCC(C)(C)C(Cc1cccnc1)=NOC(=O)c1ccccc1
InChIInChI=1S/C18H20N2O2/c1-18(2,3)16(12-14-8-7-11-19-13-14)20-22-17(21)15-9-5-4-6-10-15/h4-11,13H,12H2,1-3H3
InChIKeyDMTNFQWNFPOZLJ-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.88
Rot. Bonds4

About [(3,3-dimethyl-1-pyridin-3-ylbutan-2-ylidene)amino] benzoate

[(3,3-dimethyl-1-pyridin-3-ylbutan-2-ylidene)amino] benzoate (PubChem CID 138858134) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is [(3,3-dimethyl-1-pyridin-3-ylbutan-2-ylidene)amino] benzoate.

Molecular Properties

Compound Name[(3,3-dimethyl-1-pyridin-3-ylbutan-2-ylidene)amino] benzoate
PubChem CID138858134
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name[(3,3-dimethyl-1-pyridin-3-ylbutan-2-ylidene)amino] benzoate
SMILESCC(C)(C)C(Cc1cccnc1)=NOC(=O)c1ccccc1
InChIInChI=1S/C18H20N2O2/c1-18(2,3)16(12-14-8-7-11-19-13-14)20-22-17(21)15-9-5-4-6-10-15/h4-11,13H,12H2,1-3H3
InChIKeyDMTNFQWNFPOZLJ-UHFFFAOYSA-N
XLogP3.88
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-1-phenylpropylideneamino] pyridine-3-carboxylate
CID 10106353
3-methyl-3-(methylamino)-1-pyridin-3-ylbutan-2-one
CID 116566436
CID 66868100
CID 66868100
lithium;hydride;2-pyridin-3-ylacetic acid
CID 173026035
ethyl benzoate;pyridine-3-carboxamide
CID 175250777
[[phenyl(pyridin-4-yl)methylidene]amino] benzoate
CID 3506400
2-pyridin-3-yl-1-pyrimidin-5-ylethanone
CID 62553059
1-(4-tert-butylphenyl)-3-pyridin-3-ylpropan-2-one
CID 62621034
2-methyl-2-phenoxy-N-(pyridin-3-ylmethyl)propanamide
CID 30307775
(E)-1-pyridin-3-ylpent-3-en-2-one
CID 103453253
3,3-dimethyl-1-(pyridin-3-ylmethoxy)butan-2-one
CID 129255792
methyl 4-(2-pyridin-3-ylethyl)benzoate
CID 19419104

Frequently Asked Questions

What is the IUPAC name of [(3,3-dimethyl-1-pyridin-3-ylbutan-2-ylidene)amino] benzoate?
The IUPAC name of [(3,3-dimethyl-1-pyridin-3-ylbutan-2-ylidene)amino] benzoate (CID 138858134) is [(3,3-dimethyl-1-pyridin-3-ylbutan-2-ylidene)amino] benzoate.
What is the SMILES notation for [(3,3-dimethyl-1-pyridin-3-ylbutan-2-ylidene)amino] benzoate?
The canonical SMILES for [(3,3-dimethyl-1-pyridin-3-ylbutan-2-ylidene)amino] benzoate is CC(C)(C)C(Cc1cccnc1)=NOC(=O)c1ccccc1.
What is the InChIKey of [(3,3-dimethyl-1-pyridin-3-ylbutan-2-ylidene)amino] benzoate?
The InChIKey is DMTNFQWNFPOZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-18(2,3)16(12-14-8-7-11-19-13-14)20-22-17(21)15-9-5-4-6-10-15/h4-11,13H,12H2,1-3H3.
What are the key properties of [(3,3-dimethyl-1-pyridin-3-ylbutan-2-ylidene)amino] benzoate?
[(3,3-dimethyl-1-pyridin-3-ylbutan-2-ylidene)amino] benzoate has a molecular weight of 296.37 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,3-dimethyl-1-pyridin-3-ylbutan-2-ylidene)amino] benzoate is sourced from PubChem (CID 138858134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).