N-[(E)-1,1,1-trideuteriopropan-2-ylideneamino]benzamide

C10H12N2O — CID 175869908

IUPACN-[(E)-1,1,1-trideuteriopropan-2-ylideneamino]benzamide
SMILES[2H]C([2H])([2H])/C(C)=N/NC(=O)c1ccccc1
InChIInChI=1S/C10H12N2O/c1-8(2)11-12-10(13)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,12,13)/i1D3/b11-8-
InChIKeySSEYDGGXERWOIC-HXOFIQCLSA-N
MW179.24 g/mol
LogP1.81
Rot. Bonds3

About N-[(E)-1,1,1-trideuteriopropan-2-ylideneamino]benzamide

N-[(E)-1,1,1-trideuteriopropan-2-ylideneamino]benzamide (PubChem CID 175869908) has the molecular formula C10H12N2O and a molecular weight of 179.24 g/mol. Its IUPAC name is N-[(E)-1,1,1-trideuteriopropan-2-ylideneamino]benzamide.

Molecular Properties

Compound NameN-[(E)-1,1,1-trideuteriopropan-2-ylideneamino]benzamide
PubChem CID175869908
Molecular FormulaC10H12N2O
Molecular Weight179.24 g/mol
Exact Mass179.11
IUPAC NameN-[(E)-1,1,1-trideuteriopropan-2-ylideneamino]benzamide
SMILES[2H]C([2H])([2H])/C(C)=N/NC(=O)c1ccccc1
InChIInChI=1S/C10H12N2O/c1-8(2)11-12-10(13)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,12,13)/i1D3/b11-8-
InChIKeySSEYDGGXERWOIC-HXOFIQCLSA-N
XLogP1.81
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N-[(E)-(1-bromo-1,1-difluoropropan-2-ylidene)amino]benzamide
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CID 11068273
N-[(E)-1,1-diphenylpropan-2-ylideneamino]benzamide
CID 54785289
N-[(4-amino-4-oxobutan-2-ylidene)amino]benzamide
CID 3434794
N-(diaminomethylideneamino)benzamide;hydrochloride
CID 156587607
4-fluoro-N-(propan-2-ylideneamino)benzamide
CID 847533
N-[(Z)-4-methylpentan-2-ylideneamino]benzamide
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CID 6112093

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,1,1-trideuteriopropan-2-ylideneamino]benzamide?
The IUPAC name of N-[(E)-1,1,1-trideuteriopropan-2-ylideneamino]benzamide (CID 175869908) is N-[(E)-1,1,1-trideuteriopropan-2-ylideneamino]benzamide.
What is the SMILES notation for N-[(E)-1,1,1-trideuteriopropan-2-ylideneamino]benzamide?
The canonical SMILES for N-[(E)-1,1,1-trideuteriopropan-2-ylideneamino]benzamide is [2H]C([2H])([2H])/C(C)=N/NC(=O)c1ccccc1.
What is the InChIKey of N-[(E)-1,1,1-trideuteriopropan-2-ylideneamino]benzamide?
The InChIKey is SSEYDGGXERWOIC-HXOFIQCLSA-N. The full InChI is InChI=1S/C10H12N2O/c1-8(2)11-12-10(13)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,12,13)/i1D3/b11-8-.
What are the key properties of N-[(E)-1,1,1-trideuteriopropan-2-ylideneamino]benzamide?
N-[(E)-1,1,1-trideuteriopropan-2-ylideneamino]benzamide has a molecular weight of 179.24 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,1,1-trideuteriopropan-2-ylideneamino]benzamide is sourced from PubChem (CID 175869908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).