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

C20H26ClN3O3 — CID 56850799

IUPAC2-[(E)-4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-enyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCl.O=C1C2CCCN2C(=O)N1C/C=C/CNCC1CCc2ccccc2O1
InChIInChI=1S/C20H25N3O3.ClH/c24-19-17-7-5-13-22(17)20(25)23(19)12-4-3-11-21-14-16-10-9-15-6-1-2-8-18(15)26-16;/h1-4,6,8,16-17,21H,5,7,9-14H2;1H/b4-3+;
InChIKeyFGKQOVYQBDNUIY-BJILWQEISA-N
MW391.90 g/mol
LogP2.37
Rot. Bonds6

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

2-[(E)-4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-enyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (PubChem CID 56850799) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is 2-[(E)-4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-enyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[(E)-4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-enyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
PubChem CID56850799
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC Name2-[(E)-4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-enyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCl.O=C1C2CCCN2C(=O)N1C/C=C/CNCC1CCc2ccccc2O1
InChIInChI=1S/C20H25N3O3.ClH/c24-19-17-7-5-13-22(17)20(25)23(19)12-4-3-11-21-14-16-10-9-15-6-1-2-8-18(15)26-16;/h1-4,6,8,16-17,21H,5,7,9-14H2;1H/b4-3+;
InChIKeyFGKQOVYQBDNUIY-BJILWQEISA-N
XLogP2.37
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 52.37
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(6-((3,4-dihydro-2H-chromen-2-ylmethyl)amino)hexyl)tetrahydro-1H-pyrrolo(1,2-c)imidazole-1,3(2H)-dione
CID 11395034
2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
CID 56850389
2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride
CID 56850655
2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;hydrochloride
CID 56850657
6-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione;hydrochloride
CID 56850662
2-[3-(3,4-dihydro-2H-chromen-2-ylmethylamino)propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
CID 56850794
2-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
CID 56850795
2-[6-(3,4-dihydro-2H-chromen-2-ylmethylamino)hexyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
CID 56850797
2-[8-(3,4-dihydro-2H-chromen-2-ylmethylamino)octyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
CID 56850798
2-[(Z)-4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-enyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
CID 56850800
2-[[4-[(3,4-dihydro-2H-chromen-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
CID 56850921
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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-enyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The IUPAC name of 2-[(E)-4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-enyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (CID 56850799) is 2-[(E)-4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-enyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[(E)-4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-enyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[(E)-4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-enyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is Cl.O=C1C2CCCN2C(=O)N1C/C=C/CNCC1CCc2ccccc2O1.
What is the InChIKey of 2-[(E)-4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-enyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The InChIKey is FGKQOVYQBDNUIY-BJILWQEISA-N. The full InChI is InChI=1S/C20H25N3O3.ClH/c24-19-17-7-5-13-22(17)20(25)23(19)12-4-3-11-21-14-16-10-9-15-6-1-2-8-18(15)26-16;/h1-4,6,8,16-17,21H,5,7,9-14H2;1H/b4-3+;.
What are the key properties of 2-[(E)-4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-enyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
2-[(E)-4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-enyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride has a molecular weight of 391.90 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-enyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is sourced from PubChem (CID 56850799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).