4-(2-diazenyl-3-methyliminopropanoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one

C22H32N6O3 — CID 90882398

IUPAC4-(2-diazenyl-3-methyliminopropanoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one
SMILES[H]/N=N/C(/C=N/C)C(=O)N1CCN(c2ccc(OCCCN3CCC[C@H]3C)cc2)C(=O)C1
InChIInChI=1S/C22H32N6O3/c1-17-5-3-10-26(17)11-4-14-31-19-8-6-18(7-9-19)28-13-12-27(16-21(28)29)22(30)20(25-23)15-24-2/h6-9,15,17,20,23H,3-5,10-14,16H2,1-2H3/b24-15+,25-23+/t17-,20?/m1/s1
InChIKeyOXVFTYDGVYAOJE-MGRUXWSFSA-N
MW428.54 g/mol
LogP2.22
Rot. Bonds9

About 4-(2-diazenyl-3-methyliminopropanoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one

4-(2-diazenyl-3-methyliminopropanoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one (PubChem CID 90882398) has the molecular formula C22H32N6O3 and a molecular weight of 428.54 g/mol. Its IUPAC name is 4-(2-diazenyl-3-methyliminopropanoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one.

Molecular Properties

Compound Name4-(2-diazenyl-3-methyliminopropanoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one
PubChem CID90882398
Molecular FormulaC22H32N6O3
Molecular Weight428.54 g/mol
Exact Mass428.25
IUPAC Name4-(2-diazenyl-3-methyliminopropanoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one
SMILES[H]/N=N/C(/C=N/C)C(=O)N1CCN(c2ccc(OCCCN3CCC[C@H]3C)cc2)C(=O)C1
InChIInChI=1S/C22H32N6O3/c1-17-5-3-10-26(17)11-4-14-31-19-8-6-18(7-9-19)28-13-12-27(16-21(28)29)22(30)20(25-23)15-24-2/h6-9,15,17,20,23H,3-5,10-14,16H2,1-2H3/b24-15+,25-23+/t17-,20?/m1/s1
InChIKeyOXVFTYDGVYAOJE-MGRUXWSFSA-N
XLogP2.22
TPSA101.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-diazenyl-3-methyliminopropanoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one?
The IUPAC name of 4-(2-diazenyl-3-methyliminopropanoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one (CID 90882398) is 4-(2-diazenyl-3-methyliminopropanoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one.
What is the SMILES notation for 4-(2-diazenyl-3-methyliminopropanoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one?
The canonical SMILES for 4-(2-diazenyl-3-methyliminopropanoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one is [H]/N=N/C(/C=N/C)C(=O)N1CCN(c2ccc(OCCCN3CCC[C@H]3C)cc2)C(=O)C1.
What is the InChIKey of 4-(2-diazenyl-3-methyliminopropanoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one?
The InChIKey is OXVFTYDGVYAOJE-MGRUXWSFSA-N. The full InChI is InChI=1S/C22H32N6O3/c1-17-5-3-10-26(17)11-4-14-31-19-8-6-18(7-9-19)28-13-12-27(16-21(28)29)22(30)20(25-23)15-24-2/h6-9,15,17,20,23H,3-5,10-14,16H2,1-2H3/b24-15+,25-23+/t17-,20?/m1/s1.
What are the key properties of 4-(2-diazenyl-3-methyliminopropanoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one?
4-(2-diazenyl-3-methyliminopropanoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one has a molecular weight of 428.54 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-diazenyl-3-methyliminopropanoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one is sourced from PubChem (CID 90882398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).