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

C20H24ClN3O3 — CID 56850919

IUPAC2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-ynyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCl.O=C1C2CCCN2C(=O)N1CC#CCNCC1CCc2ccccc2O1
InChIInChI=1S/C20H23N3O3.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;/h1-2,6,8,16-17,21H,5,7,9-14H2;1H
InChIKeySHHZYEAVMPGAEE-UHFFFAOYSA-N
MW389.88 g/mol
LogP1.82
Rot. Bonds4

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

2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-ynyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (PubChem CID 56850919) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-ynyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-ynyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
PubChem CID56850919
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Name2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-ynyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCl.O=C1C2CCCN2C(=O)N1CC#CCNCC1CCc2ccccc2O1
InChIInChI=1S/C20H23N3O3.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;/h1-2,6,8,16-17,21H,5,7,9-14H2;1H
InChIKeySHHZYEAVMPGAEE-UHFFFAOYSA-N
XLogP1.82
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 51.82
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-ynyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The IUPAC name of 2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-ynyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (CID 56850919) is 2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-ynyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-ynyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-ynyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is Cl.O=C1C2CCCN2C(=O)N1CC#CCNCC1CCc2ccccc2O1.
What is the InChIKey of 2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-ynyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The InChIKey is SHHZYEAVMPGAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3.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;/h1-2,6,8,16-17,21H,5,7,9-14H2;1H.
What are the key properties of 2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-ynyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-ynyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride has a molecular weight of 389.88 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-ynyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is sourced from PubChem (CID 56850919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).