(Z)-but-2-enedioic acid;N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide

C24H26N4O5 — CID 11957665

IUPAC(Z)-but-2-enedioic acid;N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCN2CCN(c3ccccc3C#N)CC2)c1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H22N4O.C4H4O4/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21;5-3(6)1-2-4(7)8/h2-8,13H,9-12,15H2,1H3,(H,22,25);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyNAEUGRPISCANHO-BTJKTKAUSA-N
MW450.50 g/mol
LogP2.09
Rot. Bonds6

About (Z)-but-2-enedioic acid;N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide

(Z)-but-2-enedioic acid;N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide (PubChem CID 11957665) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide
PubChem CID11957665
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name(Z)-but-2-enedioic acid;N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCN2CCN(c3ccccc3C#N)CC2)c1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H22N4O.C4H4O4/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21;5-3(6)1-2-4(7)8/h2-8,13H,9-12,15H2,1H3,(H,22,25);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyNAEUGRPISCANHO-BTJKTKAUSA-N
XLogP2.09
TPSA133.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.09
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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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide?
The IUPAC name of (Z)-but-2-enedioic acid;N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide (CID 11957665) is (Z)-but-2-enedioic acid;N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide?
The canonical SMILES for (Z)-but-2-enedioic acid;N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide is Cc1cccc(C(=O)NCN2CCN(c3ccccc3C#N)CC2)c1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide?
The InChIKey is NAEUGRPISCANHO-BTJKTKAUSA-N. The full InChI is InChI=1S/C20H22N4O.C4H4O4/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21;5-3(6)1-2-4(7)8/h2-8,13H,9-12,15H2,1H3,(H,22,25);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide?
(Z)-but-2-enedioic acid;N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide has a molecular weight of 450.50 g/mol, XLogP of 2.09, 6 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;N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide is sourced from PubChem (CID 11957665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).