3-(benzylideneamino)-5-hydroxy-1-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one

C16H21N3O2 — CID 67904876

IUPAC3-(benzylideneamino)-5-hydroxy-1-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one
SMILESCCCN1C(=O)N(N=Cc2ccccc2)C2CC(O)CC21
InChIInChI=1S/C16H21N3O2/c1-2-8-18-14-9-13(20)10-15(14)19(16(18)21)17-11-12-6-4-3-5-7-12/h3-7,11,13-15,20H,2,8-10H2,1H3
InChIKeyOPUZZVNFTZWNNW-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.06
Rot. Bonds4

About 3-(benzylideneamino)-5-hydroxy-1-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one

3-(benzylideneamino)-5-hydroxy-1-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one (PubChem CID 67904876) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-(benzylideneamino)-5-hydroxy-1-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one.

Molecular Properties

Compound Name3-(benzylideneamino)-5-hydroxy-1-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one
PubChem CID67904876
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-(benzylideneamino)-5-hydroxy-1-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one
SMILESCCCN1C(=O)N(N=Cc2ccccc2)C2CC(O)CC21
InChIInChI=1S/C16H21N3O2/c1-2-8-18-14-9-13(20)10-15(14)19(16(18)21)17-11-12-6-4-3-5-7-12/h3-7,11,13-15,20H,2,8-10H2,1H3
InChIKeyOPUZZVNFTZWNNW-UHFFFAOYSA-N
XLogP2.06
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
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 3-(benzylideneamino)-5-hydroxy-1-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one?
The IUPAC name of 3-(benzylideneamino)-5-hydroxy-1-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one (CID 67904876) is 3-(benzylideneamino)-5-hydroxy-1-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one.
What is the SMILES notation for 3-(benzylideneamino)-5-hydroxy-1-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one?
The canonical SMILES for 3-(benzylideneamino)-5-hydroxy-1-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one is CCCN1C(=O)N(N=Cc2ccccc2)C2CC(O)CC21.
What is the InChIKey of 3-(benzylideneamino)-5-hydroxy-1-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one?
The InChIKey is OPUZZVNFTZWNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-8-18-14-9-13(20)10-15(14)19(16(18)21)17-11-12-6-4-3-5-7-12/h3-7,11,13-15,20H,2,8-10H2,1H3.
What are the key properties of 3-(benzylideneamino)-5-hydroxy-1-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one?
3-(benzylideneamino)-5-hydroxy-1-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one has a molecular weight of 287.36 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylideneamino)-5-hydroxy-1-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one is sourced from PubChem (CID 67904876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).