(Z)-but-2-enedioic acid;N-[4-(dimethylamino)phenyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide

C20H30N4O6 — CID 20841508

IUPAC(Z)-but-2-enedioic acid;N-[4-(dimethylamino)phenyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
SMILESCN(C)c1ccc(NC(=O)CN2CCN(CCO)CC2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H26N4O2.C4H4O4/c1-18(2)15-5-3-14(4-6-15)17-16(22)13-20-9-7-19(8-10-20)11-12-21;5-3(6)1-2-4(7)8/h3-6,21H,7-13H2,1-2H3,(H,17,22);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyCIOYYGPKGDQAAD-BTJKTKAUSA-N
MW422.48 g/mol
LogP0.01
Rot. Bonds8

About (Z)-but-2-enedioic acid;N-[4-(dimethylamino)phenyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide

(Z)-but-2-enedioic acid;N-[4-(dimethylamino)phenyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide (PubChem CID 20841508) has the molecular formula C20H30N4O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-[4-(dimethylamino)phenyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-[4-(dimethylamino)phenyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
PubChem CID20841508
Molecular FormulaC20H30N4O6
Molecular Weight422.48 g/mol
Exact Mass422.22
IUPAC Name(Z)-but-2-enedioic acid;N-[4-(dimethylamino)phenyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
SMILESCN(C)c1ccc(NC(=O)CN2CCN(CCO)CC2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H26N4O2.C4H4O4/c1-18(2)15-5-3-14(4-6-15)17-16(22)13-20-9-7-19(8-10-20)11-12-21;5-3(6)1-2-4(7)8/h3-6,21H,7-13H2,1-2H3,(H,17,22);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyCIOYYGPKGDQAAD-BTJKTKAUSA-N
XLogP0.01
TPSA133.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N-[4-(dimethylamino)phenyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide?
The IUPAC name of (Z)-but-2-enedioic acid;N-[4-(dimethylamino)phenyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide (CID 20841508) is (Z)-but-2-enedioic acid;N-[4-(dimethylamino)phenyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-[4-(dimethylamino)phenyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide?
The canonical SMILES for (Z)-but-2-enedioic acid;N-[4-(dimethylamino)phenyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide is CN(C)c1ccc(NC(=O)CN2CCN(CCO)CC2)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N-[4-(dimethylamino)phenyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide?
The InChIKey is CIOYYGPKGDQAAD-BTJKTKAUSA-N. The full InChI is InChI=1S/C16H26N4O2.C4H4O4/c1-18(2)15-5-3-14(4-6-15)17-16(22)13-20-9-7-19(8-10-20)11-12-21;5-3(6)1-2-4(7)8/h3-6,21H,7-13H2,1-2H3,(H,17,22);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N-[4-(dimethylamino)phenyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide?
(Z)-but-2-enedioic acid;N-[4-(dimethylamino)phenyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide has a molecular weight of 422.48 g/mol, XLogP of 0.01, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N-[4-(dimethylamino)phenyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 20841508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).