(E)-but-2-enedioic acid;N-[2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-phenylacetamide

C22H25ClN2O6 — CID 22769501

IUPAC(E)-but-2-enedioic acid;N-[2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NCCNCC(O)c1ccccc1Cl.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H21ClN2O2.C4H4O4/c19-16-9-5-4-8-15(16)17(22)13-20-10-11-21-18(23)12-14-6-2-1-3-7-14;5-3(6)1-2-4(7)8/h1-9,17,20,22H,10-13H2,(H,21,23);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFFTZGZLUQCRAAJ-WLHGVMLRSA-N
MW448.90 g/mol
LogP2.03
Rot. Bonds10

About (E)-but-2-enedioic acid;N-[2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-phenylacetamide

(E)-but-2-enedioic acid;N-[2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-phenylacetamide (PubChem CID 22769501) has the molecular formula C22H25ClN2O6 and a molecular weight of 448.90 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-[2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-phenylacetamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-[2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-phenylacetamide
PubChem CID22769501
Molecular FormulaC22H25ClN2O6
Molecular Weight448.90 g/mol
Exact Mass448.14
IUPAC Name(E)-but-2-enedioic acid;N-[2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NCCNCC(O)c1ccccc1Cl.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H21ClN2O2.C4H4O4/c19-16-9-5-4-8-15(16)17(22)13-20-10-11-21-18(23)12-14-6-2-1-3-7-14;5-3(6)1-2-4(7)8/h1-9,17,20,22H,10-13H2,(H,21,23);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFFTZGZLUQCRAAJ-WLHGVMLRSA-N
XLogP2.03
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid
CID 24822645
4-[2-chloro-4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid
CID 24822971
2-chloro-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid
CID 24823131
2-chlorobenzyl N-benzoylglycylglycinate
CID 2953495
(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide
CID 118711631
Methyl 4-[2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]propyl]benzoate
CID 20134217
N-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-2-phenylacetamide
CID 22769480
(S)-3-{(S)-2-[(R)-2-(2-Chloro-phenyl)-2-hydroxy-acetylamino]-4-methyl-pentanoylamino}-5,5-difluoro-2-oxo-pentanoic acid
CID 497447
2-(4-chlorophenyl)-N-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]acetamide
CID 44270958
2-(2-chlorophenyl)-N-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]acetamide
CID 44271077
N-[2-(3-chlorophenyl)-2-hydroxyethyl]cyclohexanecarboxamide
CID 45884906
N-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]cyclohexanecarboxamide;hydrochloride
CID 54585626

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-[2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-phenylacetamide?
The IUPAC name of (E)-but-2-enedioic acid;N-[2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-phenylacetamide (CID 22769501) is (E)-but-2-enedioic acid;N-[2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-phenylacetamide.
What is the SMILES notation for (E)-but-2-enedioic acid;N-[2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-phenylacetamide?
The canonical SMILES for (E)-but-2-enedioic acid;N-[2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-phenylacetamide is O=C(Cc1ccccc1)NCCNCC(O)c1ccccc1Cl.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-[2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-phenylacetamide?
The InChIKey is FFTZGZLUQCRAAJ-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H21ClN2O2.C4H4O4/c19-16-9-5-4-8-15(16)17(22)13-20-10-11-21-18(23)12-14-6-2-1-3-7-14;5-3(6)1-2-4(7)8/h1-9,17,20,22H,10-13H2,(H,21,23);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-[2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-phenylacetamide?
(E)-but-2-enedioic acid;N-[2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-phenylacetamide has a molecular weight of 448.90 g/mol, XLogP of 2.03, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-[2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-phenylacetamide is sourced from PubChem (CID 22769501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).