2-[4-(diethylamino)phenyl]imino-4-methyl-1-phenylpentane-1,3-dione

C22H26N2O2 — CID 91703930

IUPAC2-[4-(diethylamino)phenyl]imino-4-methyl-1-phenylpentane-1,3-dione
SMILESCCN(CC)c1ccc(/N=C(/C(=O)c2ccccc2)C(=O)C(C)C)cc1
InChIInChI=1S/C22H26N2O2/c1-5-24(6-2)19-14-12-18(13-15-19)23-20(21(25)16(3)4)22(26)17-10-8-7-9-11-17/h7-16H,5-6H2,1-4H3/b23-20+
InChIKeyYDHDEMRPOXTKIM-BSYVCWPDSA-N
MW350.46 g/mol
LogP4.71
Rot. Bonds8

About 2-[4-(diethylamino)phenyl]imino-4-methyl-1-phenylpentane-1,3-dione

2-[4-(diethylamino)phenyl]imino-4-methyl-1-phenylpentane-1,3-dione (PubChem CID 91703930) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 2-[4-(diethylamino)phenyl]imino-4-methyl-1-phenylpentane-1,3-dione.

Molecular Properties

Compound Name2-[4-(diethylamino)phenyl]imino-4-methyl-1-phenylpentane-1,3-dione
PubChem CID91703930
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name2-[4-(diethylamino)phenyl]imino-4-methyl-1-phenylpentane-1,3-dione
SMILESCCN(CC)c1ccc(/N=C(/C(=O)c2ccccc2)C(=O)C(C)C)cc1
InChIInChI=1S/C22H26N2O2/c1-5-24(6-2)19-14-12-18(13-15-19)23-20(21(25)16(3)4)22(26)17-10-8-7-9-11-17/h7-16H,5-6H2,1-4H3/b23-20+
InChIKeyYDHDEMRPOXTKIM-BSYVCWPDSA-N
XLogP4.71
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

bis[4-(diethylamino)phenyl]methanone;bis[4-(dimethylamino)phenyl]methanone;diphenylmethanone
CID 161451495
[4-(diethylamino)phenyl]-phenylmethanone;phenyl-(4-phenylphenyl)methanone
CID 175454528
4-(diethylamino)-N-[(Z)-(3-methyl-1-phenylbutylidene)amino]benzamide
CID 7929117
3-(N-ethylanilino)-2-methyl-1-phenylpropan-1-one
CID 62611635
[4-(diethylamino)phenyl] benzoate
CID 67071301
1-[4-[benzyl(ethyl)amino]phenyl]-2-methylpropan-1-one
CID 39381681
[4-[2-[4-(diethylamino)phenyl]ethenyl]phenyl]-phenylmethanone
CID 141211346
3-(N-ethyl-4-methylanilino)-2-methyl-1-phenylpropan-1-one
CID 63483365
N,N-diethylaniline
CID 7061
N-[1-[2-[4-(diethylamino)benzoyl]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 18280098
2-[[4-(diethylamino)phenyl]diazenyl]benzoic acid iodide
CID 20831759
N,N-diethyl-4-(1-phenylethyl)aniline
CID 68828092

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)phenyl]imino-4-methyl-1-phenylpentane-1,3-dione?
The IUPAC name of 2-[4-(diethylamino)phenyl]imino-4-methyl-1-phenylpentane-1,3-dione (CID 91703930) is 2-[4-(diethylamino)phenyl]imino-4-methyl-1-phenylpentane-1,3-dione.
What is the SMILES notation for 2-[4-(diethylamino)phenyl]imino-4-methyl-1-phenylpentane-1,3-dione?
The canonical SMILES for 2-[4-(diethylamino)phenyl]imino-4-methyl-1-phenylpentane-1,3-dione is CCN(CC)c1ccc(/N=C(/C(=O)c2ccccc2)C(=O)C(C)C)cc1.
What is the InChIKey of 2-[4-(diethylamino)phenyl]imino-4-methyl-1-phenylpentane-1,3-dione?
The InChIKey is YDHDEMRPOXTKIM-BSYVCWPDSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-5-24(6-2)19-14-12-18(13-15-19)23-20(21(25)16(3)4)22(26)17-10-8-7-9-11-17/h7-16H,5-6H2,1-4H3/b23-20+.
What are the key properties of 2-[4-(diethylamino)phenyl]imino-4-methyl-1-phenylpentane-1,3-dione?
2-[4-(diethylamino)phenyl]imino-4-methyl-1-phenylpentane-1,3-dione has a molecular weight of 350.46 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)phenyl]imino-4-methyl-1-phenylpentane-1,3-dione is sourced from PubChem (CID 91703930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).