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

C20H30ClN3O3 — CID 72711491

IUPAC2-[4-[3-(2-methoxyphenyl)propylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCOc1ccccc1CCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIInChI=1S/C20H29N3O3.ClH/c1-26-18-11-3-2-8-16(18)9-6-13-21-12-4-5-14-23-19(24)17-10-7-15-22(17)20(23)25;/h2-3,8,11,17,21H,4-7,9-10,12-15H2,1H3;1H
InChIKeyAVABEPDYTAZGJV-UHFFFAOYSA-N
MW395.93 g/mol
LogP2.85
Rot. Bonds10

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

2-[4-[3-(2-methoxyphenyl)propylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (PubChem CID 72711491) has the molecular formula C20H30ClN3O3 and a molecular weight of 395.93 g/mol. Its IUPAC name is 2-[4-[3-(2-methoxyphenyl)propylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[4-[3-(2-methoxyphenyl)propylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
PubChem CID72711491
Molecular FormulaC20H30ClN3O3
Molecular Weight395.93 g/mol
Exact Mass395.20
IUPAC Name2-[4-[3-(2-methoxyphenyl)propylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCOc1ccccc1CCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIInChI=1S/C20H29N3O3.ClH/c1-26-18-11-3-2-8-16(18)9-6-13-21-12-4-5-14-23-19(24)17-10-7-15-22(17)20(23)25;/h2-3,8,11,17,21H,4-7,9-10,12-15H2,1H3;1H
InChIKeyAVABEPDYTAZGJV-UHFFFAOYSA-N
XLogP2.85
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 52.85
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-(6-((3,4-dihydro-2H-chromen-2-ylmethyl)amino)hexyl)tetrahydro-1H-pyrrolo(1,2-c)imidazole-1,3(2H)-dione
CID 11395034
2-(2,4-dioxo-1,3-diazaspiro[4.7]dodecan-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 4964233
2-{2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl}-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 9116668
4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(2-methoxyphenyl)methyl]butanamide
CID 9262494
(2S)-N-[(4-aminocyclohexyl)methyl]-1-[3-(2-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide
CID 10500432
2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
CID 56850389
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
2-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
CID 56850795
2-[6-(3,4-dihydro-2H-chromen-2-ylmethylamino)hexyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
CID 56850797
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
2-[(E)-4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-enyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
CID 56850799
2-[(Z)-4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-enyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
CID 56850800

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-methoxyphenyl)propylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The IUPAC name of 2-[4-[3-(2-methoxyphenyl)propylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (CID 72711491) is 2-[4-[3-(2-methoxyphenyl)propylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[4-[3-(2-methoxyphenyl)propylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[4-[3-(2-methoxyphenyl)propylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is COc1ccccc1CCCNCCCCN1C(=O)C2CCCN2C1=O.Cl.
What is the InChIKey of 2-[4-[3-(2-methoxyphenyl)propylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The InChIKey is AVABEPDYTAZGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3.ClH/c1-26-18-11-3-2-8-16(18)9-6-13-21-12-4-5-14-23-19(24)17-10-7-15-22(17)20(23)25;/h2-3,8,11,17,21H,4-7,9-10,12-15H2,1H3;1H.
What are the key properties of 2-[4-[3-(2-methoxyphenyl)propylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
2-[4-[3-(2-methoxyphenyl)propylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride has a molecular weight of 395.93 g/mol, XLogP of 2.85, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-methoxyphenyl)propylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is sourced from PubChem (CID 72711491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).