2-[4-(2-naphthalen-1-yloxyethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C22H27N3O3 — CID 24944943

IUPAC2-[4-(2-naphthalen-1-yloxyethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C2CCCN2C(=O)N1CCCCNCCOc1cccc2ccccc12
InChIInChI=1S/C22H27N3O3/c26-21-19-10-6-15-24(19)22(27)25(21)14-4-3-12-23-13-16-28-20-11-5-8-17-7-1-2-9-18(17)20/h1-2,5,7-9,11,19,23H,3-4,6,10,12-16H2
InChIKeyZMRXTQYKNAYPGF-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.02
Rot. Bonds9

About 2-[4-(2-naphthalen-1-yloxyethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

2-[4-(2-naphthalen-1-yloxyethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 24944943) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[4-(2-naphthalen-1-yloxyethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[4-(2-naphthalen-1-yloxyethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID24944943
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name2-[4-(2-naphthalen-1-yloxyethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C2CCCN2C(=O)N1CCCCNCCOc1cccc2ccccc12
InChIInChI=1S/C22H27N3O3/c26-21-19-10-6-15-24(19)22(27)25(21)14-4-3-12-23-13-16-28-20-11-5-8-17-7-1-2-9-18(17)20/h1-2,5,7-9,11,19,23H,3-4,6,10,12-16H2
InChIKeyZMRXTQYKNAYPGF-UHFFFAOYSA-N
XLogP3.02
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.02
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-(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
2-[4-[4-(2-methoxyphenyl)butylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
CID 72711492
2-(2-phenoxyethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 71943910
2-(cyclopropylmethylamino)-N-(2-naphthalen-1-yloxyethyl)acetamide
CID 119738759
3-hydroxy-N-(2-naphthalen-1-yloxyethyl)piperidine-1-carboxamide
CID 110900873
N-butyl-4-naphthalen-1-yloxybutan-1-amine
CID 2249724
2-(3-bromopropyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 10801355
2-[3-(4-phenylpiperazin-1-yl)propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 10807257
1-(4-naphthalen-1-yloxybutyl)azepane
CID 2195259
N',N'-dimethyl-N-(3-naphthalen-1-yloxypropyl)propane-1,3-diamine
CID 2182334
2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
CID 52941716

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-naphthalen-1-yloxyethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of 2-[4-(2-naphthalen-1-yloxyethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 24944943) is 2-[4-(2-naphthalen-1-yloxyethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for 2-[4-(2-naphthalen-1-yloxyethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for 2-[4-(2-naphthalen-1-yloxyethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is O=C1C2CCCN2C(=O)N1CCCCNCCOc1cccc2ccccc12.
What is the InChIKey of 2-[4-(2-naphthalen-1-yloxyethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is ZMRXTQYKNAYPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c26-21-19-10-6-15-24(19)22(27)25(21)14-4-3-12-23-13-16-28-20-11-5-8-17-7-1-2-9-18(17)20/h1-2,5,7-9,11,19,23H,3-4,6,10,12-16H2.
What are the key properties of 2-[4-(2-naphthalen-1-yloxyethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
2-[4-(2-naphthalen-1-yloxyethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 381.48 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-naphthalen-1-yloxyethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 24944943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).