2,3-dihydro-1H-isoindol-4-yl-[4-[1-(2-methoxyethoxy)ethenyl]piperazin-1-yl]methanone

C18H25N3O3 — CID 142475427

IUPAC2,3-dihydro-1H-isoindol-4-yl-[4-[1-(2-methoxyethoxy)ethenyl]piperazin-1-yl]methanone
SMILESC=C(OCCOC)N1CCN(C(=O)c2cccc3c2CNC3)CC1
InChIInChI=1S/C18H25N3O3/c1-14(24-11-10-23-2)20-6-8-21(9-7-20)18(22)16-5-3-4-15-12-19-13-17(15)16/h3-5,19H,1,6-13H2,2H3
InChIKeyFDRMRDBSJNSGMY-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.18
Rot. Bonds6

About 2,3-dihydro-1H-isoindol-4-yl-[4-[1-(2-methoxyethoxy)ethenyl]piperazin-1-yl]methanone

2,3-dihydro-1H-isoindol-4-yl-[4-[1-(2-methoxyethoxy)ethenyl]piperazin-1-yl]methanone (PubChem CID 142475427) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2,3-dihydro-1H-isoindol-4-yl-[4-[1-(2-methoxyethoxy)ethenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1H-isoindol-4-yl-[4-[1-(2-methoxyethoxy)ethenyl]piperazin-1-yl]methanone
PubChem CID142475427
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name2,3-dihydro-1H-isoindol-4-yl-[4-[1-(2-methoxyethoxy)ethenyl]piperazin-1-yl]methanone
SMILESC=C(OCCOC)N1CCN(C(=O)c2cccc3c2CNC3)CC1
InChIInChI=1S/C18H25N3O3/c1-14(24-11-10-23-2)20-6-8-21(9-7-20)18(22)16-5-3-4-15-12-19-13-17(15)16/h3-5,19H,1,6-13H2,2H3
InChIKeyFDRMRDBSJNSGMY-UHFFFAOYSA-N
XLogP1.18
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2,3-dihydro-1H-isoindole-4-carbonyl)piperazine-1-carboxylate
CID 163403218
1-[4-(2,3-dihydro-1H-isoindole-4-carbonyl)piperazin-1-yl]-2-(dimethylamino)-3-phenylpropan-1-one
CID 167106668
azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
CID 104557845
2,3-dihydro-1H-isoindole-4-carboxamide;hydrochloride
CID 162338352
1-(1,2,3,4-tetrahydroisoquinoline-5-carbonyl)piperidine-4-carboxamide
CID 104557882
N-hydroxy-2,3-dihydro-1H-isoindole-4-carboxamide;hydrochloride
CID 175813722
(3-ethylpyrrolidin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
CID 104558943
3-methoxy-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]propan-1-one
CID 108536410
N-(1-methoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 113426618
N-(1-methoxy-3-methylbutan-2-yl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558682
1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-4-methoxybutan-1-one
CID 87004663
ethyl 4-(2-methylbenzoyl)piperazine-1-carboxylate
CID 969363

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-isoindol-4-yl-[4-[1-(2-methoxyethoxy)ethenyl]piperazin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1H-isoindol-4-yl-[4-[1-(2-methoxyethoxy)ethenyl]piperazin-1-yl]methanone (CID 142475427) is 2,3-dihydro-1H-isoindol-4-yl-[4-[1-(2-methoxyethoxy)ethenyl]piperazin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1H-isoindol-4-yl-[4-[1-(2-methoxyethoxy)ethenyl]piperazin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1H-isoindol-4-yl-[4-[1-(2-methoxyethoxy)ethenyl]piperazin-1-yl]methanone is C=C(OCCOC)N1CCN(C(=O)c2cccc3c2CNC3)CC1.
What is the InChIKey of 2,3-dihydro-1H-isoindol-4-yl-[4-[1-(2-methoxyethoxy)ethenyl]piperazin-1-yl]methanone?
The InChIKey is FDRMRDBSJNSGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-14(24-11-10-23-2)20-6-8-21(9-7-20)18(22)16-5-3-4-15-12-19-13-17(15)16/h3-5,19H,1,6-13H2,2H3.
What are the key properties of 2,3-dihydro-1H-isoindol-4-yl-[4-[1-(2-methoxyethoxy)ethenyl]piperazin-1-yl]methanone?
2,3-dihydro-1H-isoindol-4-yl-[4-[1-(2-methoxyethoxy)ethenyl]piperazin-1-yl]methanone has a molecular weight of 331.42 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-isoindol-4-yl-[4-[1-(2-methoxyethoxy)ethenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 142475427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).