acetaldehyde;but-1-ene;(E)-N-hydroxy-2-[(Z)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethenyliminomethyl]but-2-enamide;2-methylnaphthalene

C34H51N5O3 — CID 142804524

IUPACacetaldehyde;but-1-ene;(E)-N-hydroxy-2-[(Z)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethenyliminomethyl]but-2-enamide;2-methylnaphthalene
SMILESC=C(/N=C\C(=C/C)C(=O)NO)N1CCC(N2CCN(C)CC2)CC1.C=CCC.CC=O.Cc1ccc2ccccc2c1
InChIInChI=1S/C17H29N5O2.C11H10.C4H8.C2H4O/c1-4-15(17(23)19-24)13-18-14(2)21-7-5-16(6-8-21)22-11-9-20(3)10-12-22;1-9-6-7-10-4-2-3-5-11(10)8-9;1-3-4-2;1-2-3/h4,13,16,24H,2,5-12H2,1,3H3,(H,19,23);2-8H,1H3;3H,1,4H2,2H3;2H,1H3/b15-4+,18-13-;;;
InChIKeyPABQHUFOTSVLOX-KVWAOOBHSA-N
MW577.81 g/mol
LogP5.63
Rot. Bonds6

About acetaldehyde;but-1-ene;(E)-N-hydroxy-2-[(Z)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethenyliminomethyl]but-2-enamide;2-methylnaphthalene

acetaldehyde;but-1-ene;(E)-N-hydroxy-2-[(Z)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethenyliminomethyl]but-2-enamide;2-methylnaphthalene (PubChem CID 142804524) has the molecular formula C34H51N5O3 and a molecular weight of 577.81 g/mol. Its IUPAC name is acetaldehyde;but-1-ene;(E)-N-hydroxy-2-[(Z)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethenyliminomethyl]but-2-enamide;2-methylnaphthalene.

Molecular Properties

Compound Nameacetaldehyde;but-1-ene;(E)-N-hydroxy-2-[(Z)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethenyliminomethyl]but-2-enamide;2-methylnaphthalene
PubChem CID142804524
Molecular FormulaC34H51N5O3
Molecular Weight577.81 g/mol
Exact Mass577.40
IUPAC Nameacetaldehyde;but-1-ene;(E)-N-hydroxy-2-[(Z)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethenyliminomethyl]but-2-enamide;2-methylnaphthalene
SMILESC=C(/N=C\C(=C/C)C(=O)NO)N1CCC(N2CCN(C)CC2)CC1.C=CCC.CC=O.Cc1ccc2ccccc2c1
InChIInChI=1S/C17H29N5O2.C11H10.C4H8.C2H4O/c1-4-15(17(23)19-24)13-18-14(2)21-7-5-16(6-8-21)22-11-9-20(3)10-12-22;1-9-6-7-10-4-2-3-5-11(10)8-9;1-3-4-2;1-2-3/h4,13,16,24H,2,5-12H2,1,3H3,(H,19,23);2-8H,1H3;3H,1,4H2,2H3;2H,1H3/b15-4+,18-13-;;;
InChIKeyPABQHUFOTSVLOX-KVWAOOBHSA-N
XLogP5.63
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.81
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;but-1-ene;(E)-N-hydroxy-2-[(Z)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethenyliminomethyl]but-2-enamide;2-methylnaphthalene?
The IUPAC name of acetaldehyde;but-1-ene;(E)-N-hydroxy-2-[(Z)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethenyliminomethyl]but-2-enamide;2-methylnaphthalene (CID 142804524) is acetaldehyde;but-1-ene;(E)-N-hydroxy-2-[(Z)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethenyliminomethyl]but-2-enamide;2-methylnaphthalene.
What is the SMILES notation for acetaldehyde;but-1-ene;(E)-N-hydroxy-2-[(Z)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethenyliminomethyl]but-2-enamide;2-methylnaphthalene?
The canonical SMILES for acetaldehyde;but-1-ene;(E)-N-hydroxy-2-[(Z)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethenyliminomethyl]but-2-enamide;2-methylnaphthalene is C=C(/N=C\C(=C/C)C(=O)NO)N1CCC(N2CCN(C)CC2)CC1.C=CCC.CC=O.Cc1ccc2ccccc2c1.
What is the InChIKey of acetaldehyde;but-1-ene;(E)-N-hydroxy-2-[(Z)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethenyliminomethyl]but-2-enamide;2-methylnaphthalene?
The InChIKey is PABQHUFOTSVLOX-KVWAOOBHSA-N. The full InChI is InChI=1S/C17H29N5O2.C11H10.C4H8.C2H4O/c1-4-15(17(23)19-24)13-18-14(2)21-7-5-16(6-8-21)22-11-9-20(3)10-12-22;1-9-6-7-10-4-2-3-5-11(10)8-9;1-3-4-2;1-2-3/h4,13,16,24H,2,5-12H2,1,3H3,(H,19,23);2-8H,1H3;3H,1,4H2,2H3;2H,1H3/b15-4+,18-13-;;;.
What are the key properties of acetaldehyde;but-1-ene;(E)-N-hydroxy-2-[(Z)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethenyliminomethyl]but-2-enamide;2-methylnaphthalene?
acetaldehyde;but-1-ene;(E)-N-hydroxy-2-[(Z)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethenyliminomethyl]but-2-enamide;2-methylnaphthalene has a molecular weight of 577.81 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;but-1-ene;(E)-N-hydroxy-2-[(Z)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethenyliminomethyl]but-2-enamide;2-methylnaphthalene is sourced from PubChem (CID 142804524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).