3-(benzylideneamino)-1-propyl-3a,4,6,6a-tetrahydrocyclopenta[d]imidazole-2,5-dione

C16H19N3O2 — CID 54441359

IUPAC3-(benzylideneamino)-1-propyl-3a,4,6,6a-tetrahydrocyclopenta[d]imidazole-2,5-dione
SMILESCCCN1C(=O)N(N=Cc2ccccc2)C2CC(=O)CC21
InChIInChI=1S/C16H19N3O2/c1-2-8-18-14-9-13(20)10-15(14)19(16(18)21)17-11-12-6-4-3-5-7-12/h3-7,11,14-15H,2,8-10H2,1H3
InChIKeyWOIGHICYYJYALM-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.27
Rot. Bonds4

About 3-(benzylideneamino)-1-propyl-3a,4,6,6a-tetrahydrocyclopenta[d]imidazole-2,5-dione

3-(benzylideneamino)-1-propyl-3a,4,6,6a-tetrahydrocyclopenta[d]imidazole-2,5-dione (PubChem CID 54441359) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-(benzylideneamino)-1-propyl-3a,4,6,6a-tetrahydrocyclopenta[d]imidazole-2,5-dione.

Molecular Properties

Compound Name3-(benzylideneamino)-1-propyl-3a,4,6,6a-tetrahydrocyclopenta[d]imidazole-2,5-dione
PubChem CID54441359
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-(benzylideneamino)-1-propyl-3a,4,6,6a-tetrahydrocyclopenta[d]imidazole-2,5-dione
SMILESCCCN1C(=O)N(N=Cc2ccccc2)C2CC(=O)CC21
InChIInChI=1S/C16H19N3O2/c1-2-8-18-14-9-13(20)10-15(14)19(16(18)21)17-11-12-6-4-3-5-7-12/h3-7,11,14-15H,2,8-10H2,1H3
InChIKeyWOIGHICYYJYALM-UHFFFAOYSA-N
XLogP2.27
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.27
H-Bond Donors ≤ 50
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)-1-propyl-3a,4,6,6a-tetrahydrocyclopenta[d]imidazole-2,5-dione?
The IUPAC name of 3-(benzylideneamino)-1-propyl-3a,4,6,6a-tetrahydrocyclopenta[d]imidazole-2,5-dione (CID 54441359) is 3-(benzylideneamino)-1-propyl-3a,4,6,6a-tetrahydrocyclopenta[d]imidazole-2,5-dione.
What is the SMILES notation for 3-(benzylideneamino)-1-propyl-3a,4,6,6a-tetrahydrocyclopenta[d]imidazole-2,5-dione?
The canonical SMILES for 3-(benzylideneamino)-1-propyl-3a,4,6,6a-tetrahydrocyclopenta[d]imidazole-2,5-dione is CCCN1C(=O)N(N=Cc2ccccc2)C2CC(=O)CC21.
What is the InChIKey of 3-(benzylideneamino)-1-propyl-3a,4,6,6a-tetrahydrocyclopenta[d]imidazole-2,5-dione?
The InChIKey is WOIGHICYYJYALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-2-8-18-14-9-13(20)10-15(14)19(16(18)21)17-11-12-6-4-3-5-7-12/h3-7,11,14-15H,2,8-10H2,1H3.
What are the key properties of 3-(benzylideneamino)-1-propyl-3a,4,6,6a-tetrahydrocyclopenta[d]imidazole-2,5-dione?
3-(benzylideneamino)-1-propyl-3a,4,6,6a-tetrahydrocyclopenta[d]imidazole-2,5-dione has a molecular weight of 285.35 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylideneamino)-1-propyl-3a,4,6,6a-tetrahydrocyclopenta[d]imidazole-2,5-dione is sourced from PubChem (CID 54441359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).