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

C24H28ClN3O3 — CID 56850922

IUPAC2-[[3-[(3,4-dihydro-2H-chromen-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCl.O=C1C2CCCN2C(=O)N1Cc1cccc(CNCC2CCc3ccccc3O2)c1
InChIInChI=1S/C24H27N3O3.ClH/c28-23-21-8-4-12-26(21)24(29)27(23)16-18-6-3-5-17(13-18)14-25-15-20-11-10-19-7-1-2-9-22(19)30-20;/h1-3,5-7,9,13,20-21,25H,4,8,10-12,14-16H2;1H
InChIKeyRGEBESHEYBWJCC-UHFFFAOYSA-N
MW441.96 g/mol
LogP3.52
Rot. Bonds6

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

2-[[3-[(3,4-dihydro-2H-chromen-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (PubChem CID 56850922) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is 2-[[3-[(3,4-dihydro-2H-chromen-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[[3-[(3,4-dihydro-2H-chromen-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
PubChem CID56850922
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Name2-[[3-[(3,4-dihydro-2H-chromen-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCl.O=C1C2CCCN2C(=O)N1Cc1cccc(CNCC2CCc3ccccc3O2)c1
InChIInChI=1S/C24H27N3O3.ClH/c28-23-21-8-4-12-26(21)24(29)27(23)16-18-6-3-5-17(13-18)14-25-15-20-11-10-19-7-1-2-9-22(19)30-20;/h1-3,5-7,9,13,20-21,25H,4,8,10-12,14-16H2;1H
InChIKeyRGEBESHEYBWJCC-UHFFFAOYSA-N
XLogP3.52
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3,4-dihydro-2H-chromen-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The IUPAC name of 2-[[3-[(3,4-dihydro-2H-chromen-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (CID 56850922) is 2-[[3-[(3,4-dihydro-2H-chromen-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[[3-[(3,4-dihydro-2H-chromen-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[[3-[(3,4-dihydro-2H-chromen-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is Cl.O=C1C2CCCN2C(=O)N1Cc1cccc(CNCC2CCc3ccccc3O2)c1.
What is the InChIKey of 2-[[3-[(3,4-dihydro-2H-chromen-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The InChIKey is RGEBESHEYBWJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3.ClH/c28-23-21-8-4-12-26(21)24(29)27(23)16-18-6-3-5-17(13-18)14-25-15-20-11-10-19-7-1-2-9-22(19)30-20;/h1-3,5-7,9,13,20-21,25H,4,8,10-12,14-16H2;1H.
What are the key properties of 2-[[3-[(3,4-dihydro-2H-chromen-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
2-[[3-[(3,4-dihydro-2H-chromen-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride has a molecular weight of 441.96 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3,4-dihydro-2H-chromen-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is sourced from PubChem (CID 56850922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).