(Z)-2-methylbut-2-enedioic acid;2-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]ethanol

C22H32N2O5 — CID 6445886

IUPAC(Z)-2-methylbut-2-enedioic acid;2-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]ethanol
SMILESC/C(=C/C(=O)O)C(=O)O.OCCN1CCN(c2ccc3c(c2)CCCCC3)CC1
InChIInChI=1S/C17H26N2O.C5H6O4/c20-13-12-18-8-10-19(11-9-18)17-7-6-15-4-2-1-3-5-16(15)14-17;1-3(5(8)9)2-4(6)7/h6-7,14,20H,1-5,8-13H2;2H,1H3,(H,6,7)(H,8,9)/b;3-2-
InChIKeyKNBZYODQZIYRFY-AHNKWOMYSA-N
MW404.51 g/mol
LogP2.17
Rot. Bonds5

About (Z)-2-methylbut-2-enedioic acid;2-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]ethanol

(Z)-2-methylbut-2-enedioic acid;2-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]ethanol (PubChem CID 6445886) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is (Z)-2-methylbut-2-enedioic acid;2-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Name(Z)-2-methylbut-2-enedioic acid;2-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]ethanol
PubChem CID6445886
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Name(Z)-2-methylbut-2-enedioic acid;2-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]ethanol
SMILESC/C(=C/C(=O)O)C(=O)O.OCCN1CCN(c2ccc3c(c2)CCCCC3)CC1
InChIInChI=1S/C17H26N2O.C5H6O4/c20-13-12-18-8-10-19(11-9-18)17-7-6-15-4-2-1-3-5-16(15)14-17;1-3(5(8)9)2-4(6)7/h6-7,14,20H,1-5,8-13H2;2H,1H3,(H,6,7)(H,8,9)/b;3-2-
InChIKeyKNBZYODQZIYRFY-AHNKWOMYSA-N
XLogP2.17
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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)-2-methylbut-2-enedioic acid;2-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]ethanol?
The IUPAC name of (Z)-2-methylbut-2-enedioic acid;2-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]ethanol (CID 6445886) is (Z)-2-methylbut-2-enedioic acid;2-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]ethanol.
What is the SMILES notation for (Z)-2-methylbut-2-enedioic acid;2-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]ethanol?
The canonical SMILES for (Z)-2-methylbut-2-enedioic acid;2-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]ethanol is C/C(=C/C(=O)O)C(=O)O.OCCN1CCN(c2ccc3c(c2)CCCCC3)CC1.
What is the InChIKey of (Z)-2-methylbut-2-enedioic acid;2-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]ethanol?
The InChIKey is KNBZYODQZIYRFY-AHNKWOMYSA-N. The full InChI is InChI=1S/C17H26N2O.C5H6O4/c20-13-12-18-8-10-19(11-9-18)17-7-6-15-4-2-1-3-5-16(15)14-17;1-3(5(8)9)2-4(6)7/h6-7,14,20H,1-5,8-13H2;2H,1H3,(H,6,7)(H,8,9)/b;3-2-.
What are the key properties of (Z)-2-methylbut-2-enedioic acid;2-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]ethanol?
(Z)-2-methylbut-2-enedioic acid;2-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]ethanol has a molecular weight of 404.51 g/mol, XLogP of 2.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methylbut-2-enedioic acid;2-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]ethanol is sourced from PubChem (CID 6445886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).