(6E)-6-(aminomethylidene)-5-imino-3-methyl-4-(3-methylbutyl)-1-phenylpiperazin-2-one

C17H24N4O — CID 136608848

IUPAC(6E)-6-(aminomethylidene)-5-imino-3-methyl-4-(3-methylbutyl)-1-phenylpiperazin-2-one
SMILES[H]/N=C1C(=C\N)/N(c2ccccc2)C(=O)C(C)N/1CCC(C)C
InChIInChI=1S/C17H24N4O/c1-12(2)9-10-20-13(3)17(22)21(15(11-18)16(20)19)14-7-5-4-6-8-14/h4-8,11-13,19H,9-10,18H2,1-3H3/b15-11+,19-16-
InChIKeyHRWGNLKPTRROMT-XVBUCMPBSA-N
MW300.41 g/mol
LogP2.55
Rot. Bonds4

About (6E)-6-(aminomethylidene)-5-imino-3-methyl-4-(3-methylbutyl)-1-phenylpiperazin-2-one

(6E)-6-(aminomethylidene)-5-imino-3-methyl-4-(3-methylbutyl)-1-phenylpiperazin-2-one (PubChem CID 136608848) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is (6E)-6-(aminomethylidene)-5-imino-3-methyl-4-(3-methylbutyl)-1-phenylpiperazin-2-one.

Molecular Properties

Compound Name(6E)-6-(aminomethylidene)-5-imino-3-methyl-4-(3-methylbutyl)-1-phenylpiperazin-2-one
PubChem CID136608848
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name(6E)-6-(aminomethylidene)-5-imino-3-methyl-4-(3-methylbutyl)-1-phenylpiperazin-2-one
SMILES[H]/N=C1C(=C\N)/N(c2ccccc2)C(=O)C(C)N/1CCC(C)C
InChIInChI=1S/C17H24N4O/c1-12(2)9-10-20-13(3)17(22)21(15(11-18)16(20)19)14-7-5-4-6-8-14/h4-8,11-13,19H,9-10,18H2,1-3H3/b15-11+,19-16-
InChIKeyHRWGNLKPTRROMT-XVBUCMPBSA-N
XLogP2.55
TPSA73.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.55
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)-6-(aminomethylidene)-5-imino-3-methyl-4-(3-methylbutyl)-1-phenylpiperazin-2-one?
The IUPAC name of (6E)-6-(aminomethylidene)-5-imino-3-methyl-4-(3-methylbutyl)-1-phenylpiperazin-2-one (CID 136608848) is (6E)-6-(aminomethylidene)-5-imino-3-methyl-4-(3-methylbutyl)-1-phenylpiperazin-2-one.
What is the SMILES notation for (6E)-6-(aminomethylidene)-5-imino-3-methyl-4-(3-methylbutyl)-1-phenylpiperazin-2-one?
The canonical SMILES for (6E)-6-(aminomethylidene)-5-imino-3-methyl-4-(3-methylbutyl)-1-phenylpiperazin-2-one is [H]/N=C1C(=C\N)/N(c2ccccc2)C(=O)C(C)N/1CCC(C)C.
What is the InChIKey of (6E)-6-(aminomethylidene)-5-imino-3-methyl-4-(3-methylbutyl)-1-phenylpiperazin-2-one?
The InChIKey is HRWGNLKPTRROMT-XVBUCMPBSA-N. The full InChI is InChI=1S/C17H24N4O/c1-12(2)9-10-20-13(3)17(22)21(15(11-18)16(20)19)14-7-5-4-6-8-14/h4-8,11-13,19H,9-10,18H2,1-3H3/b15-11+,19-16-.
What are the key properties of (6E)-6-(aminomethylidene)-5-imino-3-methyl-4-(3-methylbutyl)-1-phenylpiperazin-2-one?
(6E)-6-(aminomethylidene)-5-imino-3-methyl-4-(3-methylbutyl)-1-phenylpiperazin-2-one has a molecular weight of 300.41 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-(aminomethylidene)-5-imino-3-methyl-4-(3-methylbutyl)-1-phenylpiperazin-2-one is sourced from PubChem (CID 136608848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).