bis((E)-but-2-enedioic acid);2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-one

C21H26ClNO9 — CID 131698964

IUPACbis((E)-but-2-enedioic acid);2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-one
SMILESCC(NC(C)(C)C)C(=O)c1ccc(Cl)cc1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H18ClNO.2C4H4O4/c1-9(15-13(2,3)4)12(16)10-5-7-11(14)8-6-10;2*5-3(6)1-2-4(7)8/h5-9,15H,1-4H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyHPADJAZYXDVHBG-LVEZLNDCSA-N
MW471.89 g/mol
LogP2.72
Rot. Bonds7

About bis((E)-but-2-enedioic acid);2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-one

bis((E)-but-2-enedioic acid);2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-one (PubChem CID 131698964) has the molecular formula C21H26ClNO9 and a molecular weight of 471.89 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-one.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-one
PubChem CID131698964
Molecular FormulaC21H26ClNO9
Molecular Weight471.89 g/mol
Exact Mass471.13
IUPAC Namebis((E)-but-2-enedioic acid);2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-one
SMILESCC(NC(C)(C)C)C(=O)c1ccc(Cl)cc1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H18ClNO.2C4H4O4/c1-9(15-13(2,3)4)12(16)10-5-7-11(14)8-6-10;2*5-3(6)1-2-4(7)8/h5-9,15H,1-4H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyHPADJAZYXDVHBG-LVEZLNDCSA-N
XLogP2.72
TPSA178.30 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.89
LogP ≤ 52.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one
CID 169437498
1-(4-bromophenyl)-2-(tert-butylamino)propan-1-one
CID 44542509
2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one;hydrochloride
CID 71314367
N-[4-[2-(tert-butylamino)propanoyl]phenyl]acetamide
CID 13458401
bis(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one);dihydrochloride
CID 69303018
2-(tert-butylamino)-1-(3-chloro-4-methylphenyl)propan-1-one
CID 44542510
(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;hydrobromide
CID 73416166
(2S)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;hydrobromide
CID 73416165
2-(tert-butylamino)-1-(3,4-dihydroxyphenyl)propan-1-one
CID 13080781
3-(4-chlorophenyl)-2-methyl-3-oxopropanal
CID 175484761
1-(4-chlorophenyl)-2-methylbutane-1,3-dione
CID 83533665
1-(4-chlorophenyl)-2-(ethylamino)propan-1-one;hydrochloride
CID 131851401

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-one?
The IUPAC name of bis((E)-but-2-enedioic acid);2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-one (CID 131698964) is bis((E)-but-2-enedioic acid);2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-one.
What is the SMILES notation for bis((E)-but-2-enedioic acid);2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-one?
The canonical SMILES for bis((E)-but-2-enedioic acid);2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-one is CC(NC(C)(C)C)C(=O)c1ccc(Cl)cc1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-one?
The InChIKey is HPADJAZYXDVHBG-LVEZLNDCSA-N. The full InChI is InChI=1S/C13H18ClNO.2C4H4O4/c1-9(15-13(2,3)4)12(16)10-5-7-11(14)8-6-10;2*5-3(6)1-2-4(7)8/h5-9,15H,1-4H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-one?
bis((E)-but-2-enedioic acid);2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-one has a molecular weight of 471.89 g/mol, XLogP of 2.72, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-one is sourced from PubChem (CID 131698964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).