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

C19H26ClN3O3 — CID 56850794

IUPAC2-[3-(3,4-dihydro-2H-chromen-2-ylmethylamino)propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCl.O=C1C2CCCN2C(=O)N1CCCNCC1CCc2ccccc2O1
InChIInChI=1S/C19H25N3O3.ClH/c23-18-16-6-3-11-21(16)19(24)22(18)12-4-10-20-13-15-9-8-14-5-1-2-7-17(14)25-15;/h1-2,5,7,15-16,20H,3-4,6,8-13H2;1H
InChIKeyRQYBASXMSRKLCZ-UHFFFAOYSA-N
MW379.89 g/mol
LogP2.21
Rot. Bonds6

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

2-[3-(3,4-dihydro-2H-chromen-2-ylmethylamino)propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (PubChem CID 56850794) has the molecular formula C19H26ClN3O3 and a molecular weight of 379.89 g/mol. Its IUPAC name is 2-[3-(3,4-dihydro-2H-chromen-2-ylmethylamino)propyl]-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)propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
PubChem CID56850794
Molecular FormulaC19H26ClN3O3
Molecular Weight379.89 g/mol
Exact Mass379.17
IUPAC Name2-[3-(3,4-dihydro-2H-chromen-2-ylmethylamino)propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCl.O=C1C2CCCN2C(=O)N1CCCNCC1CCc2ccccc2O1
InChIInChI=1S/C19H25N3O3.ClH/c23-18-16-6-3-11-21(16)19(24)22(18)12-4-10-20-13-15-9-8-14-5-1-2-7-17(14)25-15;/h1-2,5,7,15-16,20H,3-4,6,8-13H2;1H
InChIKeyRQYBASXMSRKLCZ-UHFFFAOYSA-N
XLogP2.21
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 52.21
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-[3-(3,4-dihydro-2H-chromen-2-ylmethylamino)propyl]-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)propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (CID 56850794) is 2-[3-(3,4-dihydro-2H-chromen-2-ylmethylamino)propyl]-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)propyl]-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)propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is Cl.O=C1C2CCCN2C(=O)N1CCCNCC1CCc2ccccc2O1.
What is the InChIKey of 2-[3-(3,4-dihydro-2H-chromen-2-ylmethylamino)propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The InChIKey is RQYBASXMSRKLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3.ClH/c23-18-16-6-3-11-21(16)19(24)22(18)12-4-10-20-13-15-9-8-14-5-1-2-7-17(14)25-15;/h1-2,5,7,15-16,20H,3-4,6,8-13H2;1H.
What are the key properties of 2-[3-(3,4-dihydro-2H-chromen-2-ylmethylamino)propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
2-[3-(3,4-dihydro-2H-chromen-2-ylmethylamino)propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride has a molecular weight of 379.89 g/mol, XLogP of 2.21, 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)propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is sourced from PubChem (CID 56850794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).