2-[6-(3,4-dihydro-2H-chromen-2-ylmethylamino)hexyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C22H31N3O3 — CID 11395034

IUPAC2-[6-(3,4-dihydro-2H-chromen-2-ylmethylamino)hexyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C2CCCN2C(=O)N1CCCCCCNCC1CCc2ccccc2O1
InChIInChI=1S/C22H31N3O3/c26-21-19-9-7-15-24(19)22(27)25(21)14-6-2-1-5-13-23-16-18-12-11-17-8-3-4-10-20(17)28-18/h3-4,8,10,18-19,23H,1-2,5-7,9,11-16H2
InChIKeyYPHKZFULFHHSKA-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.96
Rot. Bonds9

About 2-[6-(3,4-dihydro-2H-chromen-2-ylmethylamino)hexyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

2-[6-(3,4-dihydro-2H-chromen-2-ylmethylamino)hexyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 11395034) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-[6-(3,4-dihydro-2H-chromen-2-ylmethylamino)hexyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[6-(3,4-dihydro-2H-chromen-2-ylmethylamino)hexyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID11395034
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name2-[6-(3,4-dihydro-2H-chromen-2-ylmethylamino)hexyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C2CCCN2C(=O)N1CCCCCCNCC1CCc2ccccc2O1
InChIInChI=1S/C22H31N3O3/c26-21-19-9-7-15-24(19)22(27)25(21)14-6-2-1-5-13-23-16-18-12-11-17-8-3-4-10-20(17)28-18/h3-4,8,10,18-19,23H,1-2,5-7,9,11-16H2
InChIKeyYPHKZFULFHHSKA-UHFFFAOYSA-N
XLogP2.96
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,4-dihydro-2H-chromen-2-ylmethylamino)hexyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of 2-[6-(3,4-dihydro-2H-chromen-2-ylmethylamino)hexyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 11395034) is 2-[6-(3,4-dihydro-2H-chromen-2-ylmethylamino)hexyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for 2-[6-(3,4-dihydro-2H-chromen-2-ylmethylamino)hexyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for 2-[6-(3,4-dihydro-2H-chromen-2-ylmethylamino)hexyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is O=C1C2CCCN2C(=O)N1CCCCCCNCC1CCc2ccccc2O1.
What is the InChIKey of 2-[6-(3,4-dihydro-2H-chromen-2-ylmethylamino)hexyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is YPHKZFULFHHSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c26-21-19-9-7-15-24(19)22(27)25(21)14-6-2-1-5-13-23-16-18-12-11-17-8-3-4-10-20(17)28-18/h3-4,8,10,18-19,23H,1-2,5-7,9,11-16H2.
What are the key properties of 2-[6-(3,4-dihydro-2H-chromen-2-ylmethylamino)hexyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
2-[6-(3,4-dihydro-2H-chromen-2-ylmethylamino)hexyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 385.51 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,4-dihydro-2H-chromen-2-ylmethylamino)hexyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 11395034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).