2-[4-[4-(2-methoxyphenyl)butylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride

C21H32ClN3O3 — CID 72711492

IUPAC2-[4-[4-(2-methoxyphenyl)butylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCOc1ccccc1CCCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIInChI=1S/C21H31N3O3.ClH/c1-27-19-12-3-2-9-17(19)10-4-5-13-22-14-6-7-15-24-20(25)18-11-8-16-23(18)21(24)26;/h2-3,9,12,18,22H,4-8,10-11,13-16H2,1H3;1H
InChIKeyYYUYWFGKAUWUPE-UHFFFAOYSA-N
MW409.96 g/mol
LogP3.24
Rot. Bonds11

About 2-[4-[4-(2-methoxyphenyl)butylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride

2-[4-[4-(2-methoxyphenyl)butylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (PubChem CID 72711492) has the molecular formula C21H32ClN3O3 and a molecular weight of 409.96 g/mol. Its IUPAC name is 2-[4-[4-(2-methoxyphenyl)butylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[4-[4-(2-methoxyphenyl)butylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
PubChem CID72711492
Molecular FormulaC21H32ClN3O3
Molecular Weight409.96 g/mol
Exact Mass409.21
IUPAC Name2-[4-[4-(2-methoxyphenyl)butylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCOc1ccccc1CCCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIInChI=1S/C21H31N3O3.ClH/c1-27-19-12-3-2-9-17(19)10-4-5-13-22-14-6-7-15-24-20(25)18-11-8-16-23(18)21(24)26;/h2-3,9,12,18,22H,4-8,10-11,13-16H2,1H3;1H
InChIKeyYYUYWFGKAUWUPE-UHFFFAOYSA-N
XLogP3.24
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.96
LogP ≤ 53.24
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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Related Compounds

2-[4-(2-naphthalen-1-yloxyethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 24944943
2-[4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 11661007
2-[4-(2-naphthalen-2-yloxyethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 73355393
4-[2-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butylamino]ethoxy]benzonitrile;hydrochloride
CID 72711935
2-[2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 42926668
(8aS)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 986067
N-[4-(2-methoxyphenyl)butyl]cyclopentanesulfonamide
CID 110408740
2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
CID 52941716
2-(2-phenoxyethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 71943910
(3S,8aR)-2-[3-(2-methoxyphenoxy)propyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165418413
(8aR)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 136580807
2-(3-bromopropyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 10801355

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methoxyphenyl)butylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The IUPAC name of 2-[4-[4-(2-methoxyphenyl)butylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (CID 72711492) is 2-[4-[4-(2-methoxyphenyl)butylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[4-[4-(2-methoxyphenyl)butylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[4-[4-(2-methoxyphenyl)butylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is COc1ccccc1CCCCNCCCCN1C(=O)C2CCCN2C1=O.Cl.
What is the InChIKey of 2-[4-[4-(2-methoxyphenyl)butylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The InChIKey is YYUYWFGKAUWUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3.ClH/c1-27-19-12-3-2-9-17(19)10-4-5-13-22-14-6-7-15-24-20(25)18-11-8-16-23(18)21(24)26;/h2-3,9,12,18,22H,4-8,10-11,13-16H2,1H3;1H.
What are the key properties of 2-[4-[4-(2-methoxyphenyl)butylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
2-[4-[4-(2-methoxyphenyl)butylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride has a molecular weight of 409.96 g/mol, XLogP of 3.24, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methoxyphenyl)butylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is sourced from PubChem (CID 72711492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).