2-[3-(4-aminocyclohexyl)oxypropyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C16H26N2O3 — CID 103980096

IUPAC2-[3-(4-aminocyclohexyl)oxypropyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESNC1CCC(OCCCN2C(=O)C3CCCC3C2=O)CC1
InChIInChI=1S/C16H26N2O3/c17-11-5-7-12(8-6-11)21-10-2-9-18-15(19)13-3-1-4-14(13)16(18)20/h11-14H,1-10,17H2
InChIKeyBXRGNTXAFHLYKP-UHFFFAOYSA-N
MW294.40 g/mol
LogP1.45
Rot. Bonds5

About 2-[3-(4-aminocyclohexyl)oxypropyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

2-[3-(4-aminocyclohexyl)oxypropyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 103980096) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is 2-[3-(4-aminocyclohexyl)oxypropyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-[3-(4-aminocyclohexyl)oxypropyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID103980096
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name2-[3-(4-aminocyclohexyl)oxypropyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESNC1CCC(OCCCN2C(=O)C3CCCC3C2=O)CC1
InChIInChI=1S/C16H26N2O3/c17-11-5-7-12(8-6-11)21-10-2-9-18-15(19)13-3-1-4-14(13)16(18)20/h11-14H,1-10,17H2
InChIKeyBXRGNTXAFHLYKP-UHFFFAOYSA-N
XLogP1.45
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-aminocyclohexyl)oxypropyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-[3-(4-aminocyclohexyl)oxypropyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 103980096) is 2-[3-(4-aminocyclohexyl)oxypropyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-[3-(4-aminocyclohexyl)oxypropyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-[3-(4-aminocyclohexyl)oxypropyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is NC1CCC(OCCCN2C(=O)C3CCCC3C2=O)CC1.
What is the InChIKey of 2-[3-(4-aminocyclohexyl)oxypropyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is BXRGNTXAFHLYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c17-11-5-7-12(8-6-11)21-10-2-9-18-15(19)13-3-1-4-14(13)16(18)20/h11-14H,1-10,17H2.
What are the key properties of 2-[3-(4-aminocyclohexyl)oxypropyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-[3-(4-aminocyclohexyl)oxypropyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 294.40 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-aminocyclohexyl)oxypropyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 103980096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).