3-[[amino-(3-phenoxyanilino)methylidene]amino]-2,2-dimethylpropanamide

C18H22N4O2 — CID 111599274

IUPAC3-[[amino-(3-phenoxyanilino)methylidene]amino]-2,2-dimethylpropanamide
SMILESCC(C)(C/N=C(\N)Nc1cccc(Oc2ccccc2)c1)C(N)=O
InChIInChI=1S/C18H22N4O2/c1-18(2,16(19)23)12-21-17(20)22-13-7-6-10-15(11-13)24-14-8-4-3-5-9-14/h3-11H,12H2,1-2H3,(H2,19,23)(H3,20,21,22)
InChIKeyGVESFRFBZMHJRH-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.72
Rot. Bonds6

About 3-[[amino-(3-phenoxyanilino)methylidene]amino]-2,2-dimethylpropanamide

3-[[amino-(3-phenoxyanilino)methylidene]amino]-2,2-dimethylpropanamide (PubChem CID 111599274) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[[amino-(3-phenoxyanilino)methylidene]amino]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[[amino-(3-phenoxyanilino)methylidene]amino]-2,2-dimethylpropanamide
PubChem CID111599274
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name3-[[amino-(3-phenoxyanilino)methylidene]amino]-2,2-dimethylpropanamide
SMILESCC(C)(C/N=C(\N)Nc1cccc(Oc2ccccc2)c1)C(N)=O
InChIInChI=1S/C18H22N4O2/c1-18(2,16(19)23)12-21-17(20)22-13-7-6-10-15(11-13)24-14-8-4-3-5-9-14/h3-11H,12H2,1-2H3,(H2,19,23)(H3,20,21,22)
InChIKeyGVESFRFBZMHJRH-UHFFFAOYSA-N
XLogP2.72
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxy-2-phenylpropyl)-1-(3-phenoxyphenyl)guanidine
CID 111823533
2-(2-ethyl-2-hydroxybutyl)-1-(3-phenoxyphenyl)guanidine
CID 111599830
2-ethyl-1-(3-phenoxyphenyl)guanidine
CID 55068736
2-[[amino-(3-phenoxyanilino)methylidene]amino]-N-phenylacetamide
CID 111599308
2-(2-hydroxy-3-phenoxypropyl)-1-(3-phenoxyphenyl)guanidine;hydrobromide
CID 167756826
N-[3-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]acetamide
CID 111598250
2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111823844
tert-butyl N-[3-[[amino-(3-phenoxyanilino)methylidene]amino]propyl]carbamate
CID 111598244
2-(2-hydroxy-2-thiophen-3-ylpropyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111823946
2-methyl-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 110912668
methyl N-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]carbamate
CID 111599050
3-chloro-2,2-dimethyl-N-(3-phenoxyphenyl)propanamide
CID 63680730

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(3-phenoxyanilino)methylidene]amino]-2,2-dimethylpropanamide?
The IUPAC name of 3-[[amino-(3-phenoxyanilino)methylidene]amino]-2,2-dimethylpropanamide (CID 111599274) is 3-[[amino-(3-phenoxyanilino)methylidene]amino]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[[amino-(3-phenoxyanilino)methylidene]amino]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[[amino-(3-phenoxyanilino)methylidene]amino]-2,2-dimethylpropanamide is CC(C)(C/N=C(\N)Nc1cccc(Oc2ccccc2)c1)C(N)=O.
What is the InChIKey of 3-[[amino-(3-phenoxyanilino)methylidene]amino]-2,2-dimethylpropanamide?
The InChIKey is GVESFRFBZMHJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-18(2,16(19)23)12-21-17(20)22-13-7-6-10-15(11-13)24-14-8-4-3-5-9-14/h3-11H,12H2,1-2H3,(H2,19,23)(H3,20,21,22).
What are the key properties of 3-[[amino-(3-phenoxyanilino)methylidene]amino]-2,2-dimethylpropanamide?
3-[[amino-(3-phenoxyanilino)methylidene]amino]-2,2-dimethylpropanamide has a molecular weight of 326.40 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-(3-phenoxyanilino)methylidene]amino]-2,2-dimethylpropanamide is sourced from PubChem (CID 111599274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).