2-[8-(3,4-dihydro-2H-chromen-2-ylmethylamino)octyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride

C24H36ClN3O3 — CID 56850798

IUPAC2-[8-(3,4-dihydro-2H-chromen-2-ylmethylamino)octyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCl.O=C1C2CCCN2C(=O)N1CCCCCCCCNCC1CCc2ccccc2O1
InChIInChI=1S/C24H35N3O3.ClH/c28-23-21-11-9-17-26(21)24(29)27(23)16-8-4-2-1-3-7-15-25-18-20-14-13-19-10-5-6-12-22(19)30-20;/h5-6,10,12,20-21,25H,1-4,7-9,11,13-18H2;1H
InChIKeyMDTMMOSYMIBHOL-UHFFFAOYSA-N
MW450.02 g/mol
LogP4.16
Rot. Bonds11

About 2-[8-(3,4-dihydro-2H-chromen-2-ylmethylamino)octyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride

2-[8-(3,4-dihydro-2H-chromen-2-ylmethylamino)octyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (PubChem CID 56850798) has the molecular formula C24H36ClN3O3 and a molecular weight of 450.02 g/mol. Its IUPAC name is 2-[8-(3,4-dihydro-2H-chromen-2-ylmethylamino)octyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[8-(3,4-dihydro-2H-chromen-2-ylmethylamino)octyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
PubChem CID56850798
Molecular FormulaC24H36ClN3O3
Molecular Weight450.02 g/mol
Exact Mass449.24
IUPAC Name2-[8-(3,4-dihydro-2H-chromen-2-ylmethylamino)octyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCl.O=C1C2CCCN2C(=O)N1CCCCCCCCNCC1CCc2ccccc2O1
InChIInChI=1S/C24H35N3O3.ClH/c28-23-21-11-9-17-26(21)24(29)27(23)16-8-4-2-1-3-7-15-25-18-20-14-13-19-10-5-6-12-22(19)30-20;/h5-6,10,12,20-21,25H,1-4,7-9,11,13-18H2;1H
InChIKeyMDTMMOSYMIBHOL-UHFFFAOYSA-N
XLogP4.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.02
LogP ≤ 54.16
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-[8-(3,4-dihydro-2H-chromen-2-ylmethylamino)octyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The IUPAC name of 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) is 2-[8-(3,4-dihydro-2H-chromen-2-ylmethylamino)octyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[8-(3,4-dihydro-2H-chromen-2-ylmethylamino)octyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[8-(3,4-dihydro-2H-chromen-2-ylmethylamino)octyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is Cl.O=C1C2CCCN2C(=O)N1CCCCCCCCNCC1CCc2ccccc2O1.
What is the InChIKey of 2-[8-(3,4-dihydro-2H-chromen-2-ylmethylamino)octyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The InChIKey is MDTMMOSYMIBHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O3.ClH/c28-23-21-11-9-17-26(21)24(29)27(23)16-8-4-2-1-3-7-15-25-18-20-14-13-19-10-5-6-12-22(19)30-20;/h5-6,10,12,20-21,25H,1-4,7-9,11,13-18H2;1H.
What are the key properties of 2-[8-(3,4-dihydro-2H-chromen-2-ylmethylamino)octyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
2-[8-(3,4-dihydro-2H-chromen-2-ylmethylamino)octyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride has a molecular weight of 450.02 g/mol, XLogP of 4.16, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3,4-dihydro-2H-chromen-2-ylmethylamino)octyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is sourced from PubChem (CID 56850798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).