(3E)-3-[1-[4-(aminomethyl)phenyl]ethylidene]-1-methylpiperazin-2-one;methane

C15H23N3O — CID 171653536

IUPAC(3E)-3-[1-[4-(aminomethyl)phenyl]ethylidene]-1-methylpiperazin-2-one;methane
SMILESC.C/C(=C1\NCCN(C)C1=O)c1ccc(CN)cc1
InChIInChI=1S/C14H19N3O.CH4/c1-10(12-5-3-11(9-15)4-6-12)13-14(18)17(2)8-7-16-13;/h3-6,16H,7-9,15H2,1-2H3;1H4/b13-10+;
InChIKeyOMLAULVOIQFQAK-RSGUCCNWSA-N
MW261.37 g/mol
LogP1.57
Rot. Bonds2

About (3E)-3-[1-[4-(aminomethyl)phenyl]ethylidene]-1-methylpiperazin-2-one;methane

(3E)-3-[1-[4-(aminomethyl)phenyl]ethylidene]-1-methylpiperazin-2-one;methane (PubChem CID 171653536) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is (3E)-3-[1-[4-(aminomethyl)phenyl]ethylidene]-1-methylpiperazin-2-one;methane.

Molecular Properties

Compound Name(3E)-3-[1-[4-(aminomethyl)phenyl]ethylidene]-1-methylpiperazin-2-one;methane
PubChem CID171653536
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name(3E)-3-[1-[4-(aminomethyl)phenyl]ethylidene]-1-methylpiperazin-2-one;methane
SMILESC.C/C(=C1\NCCN(C)C1=O)c1ccc(CN)cc1
InChIInChI=1S/C14H19N3O.CH4/c1-10(12-5-3-11(9-15)4-6-12)13-14(18)17(2)8-7-16-13;/h3-6,16H,7-9,15H2,1-2H3;1H4/b13-10+;
InChIKeyOMLAULVOIQFQAK-RSGUCCNWSA-N
XLogP1.57
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3E)-3-[1-[4-(aminomethyl)phenyl]ethylidene]-1-methylpiperazin-2-one;methane?
The IUPAC name of (3E)-3-[1-[4-(aminomethyl)phenyl]ethylidene]-1-methylpiperazin-2-one;methane (CID 171653536) is (3E)-3-[1-[4-(aminomethyl)phenyl]ethylidene]-1-methylpiperazin-2-one;methane.
What is the SMILES notation for (3E)-3-[1-[4-(aminomethyl)phenyl]ethylidene]-1-methylpiperazin-2-one;methane?
The canonical SMILES for (3E)-3-[1-[4-(aminomethyl)phenyl]ethylidene]-1-methylpiperazin-2-one;methane is C.C/C(=C1\NCCN(C)C1=O)c1ccc(CN)cc1.
What is the InChIKey of (3E)-3-[1-[4-(aminomethyl)phenyl]ethylidene]-1-methylpiperazin-2-one;methane?
The InChIKey is OMLAULVOIQFQAK-RSGUCCNWSA-N. The full InChI is InChI=1S/C14H19N3O.CH4/c1-10(12-5-3-11(9-15)4-6-12)13-14(18)17(2)8-7-16-13;/h3-6,16H,7-9,15H2,1-2H3;1H4/b13-10+;.
What are the key properties of (3E)-3-[1-[4-(aminomethyl)phenyl]ethylidene]-1-methylpiperazin-2-one;methane?
(3E)-3-[1-[4-(aminomethyl)phenyl]ethylidene]-1-methylpiperazin-2-one;methane has a molecular weight of 261.37 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[1-[4-(aminomethyl)phenyl]ethylidene]-1-methylpiperazin-2-one;methane is sourced from PubChem (CID 171653536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).