(Z)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-anilino-2-phenylacetate

C22H26N2O6 — CID 13004541

IUPAC(Z)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-anilino-2-phenylacetate
SMILESCN(C)CCOC(=O)C(Nc1ccccc1)c1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H22N2O2.C4H4O4/c1-20(2)13-14-22-18(21)17(15-9-5-3-6-10-15)19-16-11-7-4-8-12-16;5-3(6)1-2-4(7)8/h3-12,17,19H,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFCKPPISHFGDBCG-BTJKTKAUSA-N
MW414.46 g/mol
LogP2.66
Rot. Bonds9

About (Z)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-anilino-2-phenylacetate

(Z)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-anilino-2-phenylacetate (PubChem CID 13004541) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-anilino-2-phenylacetate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-anilino-2-phenylacetate
PubChem CID13004541
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name(Z)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-anilino-2-phenylacetate
SMILESCN(C)CCOC(=O)C(Nc1ccccc1)c1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H22N2O2.C4H4O4/c1-20(2)13-14-22-18(21)17(15-9-5-3-6-10-15)19-16-11-7-4-8-12-16;5-3(6)1-2-4(7)8/h3-12,17,19H,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFCKPPISHFGDBCG-BTJKTKAUSA-N
XLogP2.66
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)ethyl 2-chloro-2-phenylacetate
CID 101188921
2-(dimethylamino)ethyl 2-hydroxy-2-phenylacetate
CID 23617342
2-anilino-N-[2-(dimethylamino)ethyl]-2-phenylacetamide;(Z)-but-2-enedioate
CID 20840996
2-anilino-2-phenylacetamide;ethane
CID 142824395
ethyl 2-[(R)-anilino(phenyl)methyl]prop-2-enoate
CID 102132707
ethyl 2-anilino-2-(4-bromophenyl)acetate
CID 60992186
methyl 4-anilino-3-oxo-4-phenylbutanoate
CID 15062728
(2R)-2-anilino-2-phenylacetic acid
CID 6999890
ethyl 2-(4-methoxyanilino)-2-phenylacetate
CID 13004504
ethyl 2-anilino-2-(4-methoxyphenyl)acetate
CID 60992586
N-[2-(dimethylamino)ethoxy-phenylmethyl]acetamide
CID 154248035
ethyl 2-[2-(dimethylamino)ethoxy]-2-phenylacetate
CID 171986152

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-anilino-2-phenylacetate?
The IUPAC name of (Z)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-anilino-2-phenylacetate (CID 13004541) is (Z)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-anilino-2-phenylacetate.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-anilino-2-phenylacetate?
The canonical SMILES for (Z)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-anilino-2-phenylacetate is CN(C)CCOC(=O)C(Nc1ccccc1)c1ccccc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-anilino-2-phenylacetate?
The InChIKey is FCKPPISHFGDBCG-BTJKTKAUSA-N. The full InChI is InChI=1S/C18H22N2O2.C4H4O4/c1-20(2)13-14-22-18(21)17(15-9-5-3-6-10-15)19-16-11-7-4-8-12-16;5-3(6)1-2-4(7)8/h3-12,17,19H,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-anilino-2-phenylacetate?
(Z)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-anilino-2-phenylacetate has a molecular weight of 414.46 g/mol, XLogP of 2.66, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-anilino-2-phenylacetate is sourced from PubChem (CID 13004541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).