1,1-diphenylpropan-2-yl(2-hydroxyethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate

C21H25NO5 — CID 6434416

IUPAC1,1-diphenylpropan-2-yl(2-hydroxyethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESCC([NH2+]CCO)C(c1ccccc1)c1ccccc1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C17H21NO.C4H4O4/c1-14(18-12-13-19)17(15-8-4-2-5-9-15)16-10-6-3-7-11-16;5-3(6)1-2-4(7)8/h2-11,14,17-19H,12-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQJXAHYITEQHTQS-BTJKTKAUSA-N
MW371.43 g/mol
LogP0.14
Rot. Bonds8

About 1,1-diphenylpropan-2-yl(2-hydroxyethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate

1,1-diphenylpropan-2-yl(2-hydroxyethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6434416) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 1,1-diphenylpropan-2-yl(2-hydroxyethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name1,1-diphenylpropan-2-yl(2-hydroxyethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6434416
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name1,1-diphenylpropan-2-yl(2-hydroxyethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESCC([NH2+]CCO)C(c1ccccc1)c1ccccc1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C17H21NO.C4H4O4/c1-14(18-12-13-19)17(15-8-4-2-5-9-15)16-10-6-3-7-11-16;5-3(6)1-2-4(7)8/h2-11,14,17-19H,12-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQJXAHYITEQHTQS-BTJKTKAUSA-N
XLogP0.14
TPSA114.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1,1-diphenylpropan-2-yl(2-hydroxyethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate 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

(E)-4-(3,3-diphenylpropylamino)-4-oxobut-2-enoic acid
CID 1865153
6-(3,3-Diphenylpropyl)guvacine
CID 195763
3-Pyridinecarboxylic acid, 6-(3,3-diphenylpropyl)-1,2,5,6-tetrahydro-
CID 195764
CB 2201
CID 6444786
Benzeneethanamine, 4-butyl-N,alpha-dimethyl-, (E)-2-butenedioate (1:1)
CID 6445249
Ethanol, 2-((1-methyl-2,2-diphenylethyl)amino)-, monohydrochloride
CID 31671
3-Butenylamine, N,N-dimethyl-4-(o-phenethylphenyl)-, fumarate (1:1)
CID 6433751
Ethylenediamine, N'-(1-benzylcyclohexyl)-N,N-diethyl-, maleate (1:2)
CID 6433771
Dibenzo(b,e)selenepin-11-propylamine, 6,11-dihydro-N,N-dimethyl-, maleate (1:1)
CID 6433877
Cycloheptylamine, 4,4-diphenyl-N-methyl-, maleate
CID 6435062
1-Naphthalenemethanamine, 1,2,3,4-tetrahydro-8-ethyl-N-(2-phenylethyl)-, (Z)-2-butenedioate
CID 6435686
Piperidine, 2-(diphenylmethyl)-3-methoxy-, maleate (1:1)
CID 6445059

Frequently Asked Questions

What is the IUPAC name of 1,1-diphenylpropan-2-yl(2-hydroxyethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of 1,1-diphenylpropan-2-yl(2-hydroxyethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 6434416) is 1,1-diphenylpropan-2-yl(2-hydroxyethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for 1,1-diphenylpropan-2-yl(2-hydroxyethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for 1,1-diphenylpropan-2-yl(2-hydroxyethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is CC([NH2+]CCO)C(c1ccccc1)c1ccccc1.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of 1,1-diphenylpropan-2-yl(2-hydroxyethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is QJXAHYITEQHTQS-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H21NO.C4H4O4/c1-14(18-12-13-19)17(15-8-4-2-5-9-15)16-10-6-3-7-11-16;5-3(6)1-2-4(7)8/h2-11,14,17-19H,12-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 1,1-diphenylpropan-2-yl(2-hydroxyethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
1,1-diphenylpropan-2-yl(2-hydroxyethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 371.43 g/mol, XLogP of 0.14, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diphenylpropan-2-yl(2-hydroxyethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6434416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).