(6E)-5-imino-3,3-dimethyl-6-(methylaminomethylidene)-4-(3-methylbutyl)-1-phenylpiperazin-2-one

C19H28N4O — CID 136608855

IUPAC(6E)-5-imino-3,3-dimethyl-6-(methylaminomethylidene)-4-(3-methylbutyl)-1-phenylpiperazin-2-one
SMILES[H]/N=C1C(=C\NC)/N(c2ccccc2)C(=O)C(C)(C)N/1CCC(C)C
InChIInChI=1S/C19H28N4O/c1-14(2)11-12-22-17(20)16(13-21-5)23(18(24)19(22,3)4)15-9-7-6-8-10-15/h6-10,13-14,20-21H,11-12H2,1-5H3/b16-13+,20-17-
InChIKeyWDUOUBFHVWNEBV-NBYZKDLHSA-N
MW328.46 g/mol
LogP3.20
Rot. Bonds5

About (6E)-5-imino-3,3-dimethyl-6-(methylaminomethylidene)-4-(3-methylbutyl)-1-phenylpiperazin-2-one

(6E)-5-imino-3,3-dimethyl-6-(methylaminomethylidene)-4-(3-methylbutyl)-1-phenylpiperazin-2-one (PubChem CID 136608855) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is (6E)-5-imino-3,3-dimethyl-6-(methylaminomethylidene)-4-(3-methylbutyl)-1-phenylpiperazin-2-one.

Molecular Properties

Compound Name(6E)-5-imino-3,3-dimethyl-6-(methylaminomethylidene)-4-(3-methylbutyl)-1-phenylpiperazin-2-one
PubChem CID136608855
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name(6E)-5-imino-3,3-dimethyl-6-(methylaminomethylidene)-4-(3-methylbutyl)-1-phenylpiperazin-2-one
SMILES[H]/N=C1C(=C\NC)/N(c2ccccc2)C(=O)C(C)(C)N/1CCC(C)C
InChIInChI=1S/C19H28N4O/c1-14(2)11-12-22-17(20)16(13-21-5)23(18(24)19(22,3)4)15-9-7-6-8-10-15/h6-10,13-14,20-21H,11-12H2,1-5H3/b16-13+,20-17-
InChIKeyWDUOUBFHVWNEBV-NBYZKDLHSA-N
XLogP3.20
TPSA59.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-5-imino-3,3-dimethyl-6-(methylaminomethylidene)-4-(3-methylbutyl)-1-phenylpiperazin-2-one?
The IUPAC name of (6E)-5-imino-3,3-dimethyl-6-(methylaminomethylidene)-4-(3-methylbutyl)-1-phenylpiperazin-2-one (CID 136608855) is (6E)-5-imino-3,3-dimethyl-6-(methylaminomethylidene)-4-(3-methylbutyl)-1-phenylpiperazin-2-one.
What is the SMILES notation for (6E)-5-imino-3,3-dimethyl-6-(methylaminomethylidene)-4-(3-methylbutyl)-1-phenylpiperazin-2-one?
The canonical SMILES for (6E)-5-imino-3,3-dimethyl-6-(methylaminomethylidene)-4-(3-methylbutyl)-1-phenylpiperazin-2-one is [H]/N=C1C(=C\NC)/N(c2ccccc2)C(=O)C(C)(C)N/1CCC(C)C.
What is the InChIKey of (6E)-5-imino-3,3-dimethyl-6-(methylaminomethylidene)-4-(3-methylbutyl)-1-phenylpiperazin-2-one?
The InChIKey is WDUOUBFHVWNEBV-NBYZKDLHSA-N. The full InChI is InChI=1S/C19H28N4O/c1-14(2)11-12-22-17(20)16(13-21-5)23(18(24)19(22,3)4)15-9-7-6-8-10-15/h6-10,13-14,20-21H,11-12H2,1-5H3/b16-13+,20-17-.
What are the key properties of (6E)-5-imino-3,3-dimethyl-6-(methylaminomethylidene)-4-(3-methylbutyl)-1-phenylpiperazin-2-one?
(6E)-5-imino-3,3-dimethyl-6-(methylaminomethylidene)-4-(3-methylbutyl)-1-phenylpiperazin-2-one has a molecular weight of 328.46 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-5-imino-3,3-dimethyl-6-(methylaminomethylidene)-4-(3-methylbutyl)-1-phenylpiperazin-2-one is sourced from PubChem (CID 136608855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).