(4Z)-4-(phenanthren-9-ylmethylidene)-2-piperazin-1-yl-1H-imidazol-5-one

C22H20N4O — CID 137133446

IUPAC(4Z)-4-(phenanthren-9-ylmethylidene)-2-piperazin-1-yl-1H-imidazol-5-one
SMILESO=C1NC(N2CCNCC2)=N/C1=C\c1cc2ccccc2c2ccccc12
InChIInChI=1S/C22H20N4O/c27-21-20(24-22(25-21)26-11-9-23-10-12-26)14-16-13-15-5-1-2-6-17(15)19-8-4-3-7-18(16)19/h1-8,13-14,23H,9-12H2,(H,24,25,27)/b20-14-
InChIKeyPWGHJBXSOXQSDZ-ZHZULCJRSA-N
MW356.43 g/mol
LogP2.72
Rot. Bonds1

About (4Z)-4-(phenanthren-9-ylmethylidene)-2-piperazin-1-yl-1H-imidazol-5-one

(4Z)-4-(phenanthren-9-ylmethylidene)-2-piperazin-1-yl-1H-imidazol-5-one (PubChem CID 137133446) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is (4Z)-4-(phenanthren-9-ylmethylidene)-2-piperazin-1-yl-1H-imidazol-5-one.

Molecular Properties

Compound Name(4Z)-4-(phenanthren-9-ylmethylidene)-2-piperazin-1-yl-1H-imidazol-5-one
PubChem CID137133446
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC Name(4Z)-4-(phenanthren-9-ylmethylidene)-2-piperazin-1-yl-1H-imidazol-5-one
SMILESO=C1NC(N2CCNCC2)=N/C1=C\c1cc2ccccc2c2ccccc12
InChIInChI=1S/C22H20N4O/c27-21-20(24-22(25-21)26-11-9-23-10-12-26)14-16-13-15-5-1-2-6-17(15)19-8-4-3-7-18(16)19/h1-8,13-14,23H,9-12H2,(H,24,25,27)/b20-14-
InChIKeyPWGHJBXSOXQSDZ-ZHZULCJRSA-N
XLogP2.72
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(phenanthren-9-ylmethylidene)-2-piperazin-1-yl-1H-imidazol-5-one?
The IUPAC name of (4Z)-4-(phenanthren-9-ylmethylidene)-2-piperazin-1-yl-1H-imidazol-5-one (CID 137133446) is (4Z)-4-(phenanthren-9-ylmethylidene)-2-piperazin-1-yl-1H-imidazol-5-one.
What is the SMILES notation for (4Z)-4-(phenanthren-9-ylmethylidene)-2-piperazin-1-yl-1H-imidazol-5-one?
The canonical SMILES for (4Z)-4-(phenanthren-9-ylmethylidene)-2-piperazin-1-yl-1H-imidazol-5-one is O=C1NC(N2CCNCC2)=N/C1=C\c1cc2ccccc2c2ccccc12.
What is the InChIKey of (4Z)-4-(phenanthren-9-ylmethylidene)-2-piperazin-1-yl-1H-imidazol-5-one?
The InChIKey is PWGHJBXSOXQSDZ-ZHZULCJRSA-N. The full InChI is InChI=1S/C22H20N4O/c27-21-20(24-22(25-21)26-11-9-23-10-12-26)14-16-13-15-5-1-2-6-17(15)19-8-4-3-7-18(16)19/h1-8,13-14,23H,9-12H2,(H,24,25,27)/b20-14-.
What are the key properties of (4Z)-4-(phenanthren-9-ylmethylidene)-2-piperazin-1-yl-1H-imidazol-5-one?
(4Z)-4-(phenanthren-9-ylmethylidene)-2-piperazin-1-yl-1H-imidazol-5-one has a molecular weight of 356.43 g/mol, XLogP of 2.72, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(phenanthren-9-ylmethylidene)-2-piperazin-1-yl-1H-imidazol-5-one is sourced from PubChem (CID 137133446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).