2,2-diamino-1-(4-phenoxyphenyl)butane-1,3-dione

C16H16N2O3 — CID 90695986

IUPAC2,2-diamino-1-(4-phenoxyphenyl)butane-1,3-dione
SMILESCC(=O)C(N)(N)C(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H16N2O3/c1-11(19)16(17,18)15(20)12-7-9-14(10-8-12)21-13-5-3-2-4-6-13/h2-10H,17-18H2,1H3
InChIKeyWAFJEMHIHCMGJQ-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.86
Rot. Bonds5

About 2,2-diamino-1-(4-phenoxyphenyl)butane-1,3-dione

2,2-diamino-1-(4-phenoxyphenyl)butane-1,3-dione (PubChem CID 90695986) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2,2-diamino-1-(4-phenoxyphenyl)butane-1,3-dione.

Molecular Properties

Compound Name2,2-diamino-1-(4-phenoxyphenyl)butane-1,3-dione
PubChem CID90695986
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name2,2-diamino-1-(4-phenoxyphenyl)butane-1,3-dione
SMILESCC(=O)C(N)(N)C(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H16N2O3/c1-11(19)16(17,18)15(20)12-7-9-14(10-8-12)21-13-5-3-2-4-6-13/h2-10H,17-18H2,1H3
InChIKeyWAFJEMHIHCMGJQ-UHFFFAOYSA-N
XLogP1.86
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,2-diamino-1-(4-phenoxyphenyl)butane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-phenoxybenzoic acid;hydrochloride
CID 70385625
3-oxo-3-(4-phenoxyphenyl)-2,2-bis(sulfanyl)propanoic acid
CID 88840278
ethane;[4-(4-phenoxybenzoyl)phenyl]-(4-phenoxyphenyl)methanone
CID 142280871
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
4-(4-phenoxyphenoxy)benzoyl fluoride
CID 19017949
4-phenoxybenzoyl bromide
CID 116924551
4-(4-acetylphenoxy)benzoic acid
CID 60723234
CID 70488363
CID 70488363
[4-(4-methylphenoxy)phenyl]-(4-phenoxyphenyl)methanone
CID 139804572
[4-[4-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 14669951
(4-phenoxyphenyl)-[4-(4-phenoxyphenyl)phenyl]methanone
CID 134445747
[3,5-bis(4-phenoxybenzoyl)phenyl]-(4-phenoxyphenyl)methanone
CID 11571089

Frequently Asked Questions

What is the IUPAC name of 2,2-diamino-1-(4-phenoxyphenyl)butane-1,3-dione?
The IUPAC name of 2,2-diamino-1-(4-phenoxyphenyl)butane-1,3-dione (CID 90695986) is 2,2-diamino-1-(4-phenoxyphenyl)butane-1,3-dione.
What is the SMILES notation for 2,2-diamino-1-(4-phenoxyphenyl)butane-1,3-dione?
The canonical SMILES for 2,2-diamino-1-(4-phenoxyphenyl)butane-1,3-dione is CC(=O)C(N)(N)C(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2,2-diamino-1-(4-phenoxyphenyl)butane-1,3-dione?
The InChIKey is WAFJEMHIHCMGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-11(19)16(17,18)15(20)12-7-9-14(10-8-12)21-13-5-3-2-4-6-13/h2-10H,17-18H2,1H3.
What are the key properties of 2,2-diamino-1-(4-phenoxyphenyl)butane-1,3-dione?
2,2-diamino-1-(4-phenoxyphenyl)butane-1,3-dione has a molecular weight of 284.31 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diamino-1-(4-phenoxyphenyl)butane-1,3-dione is sourced from PubChem (CID 90695986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).