2-(3-methoxypropyl)-N-(4-methylpiperazin-4-ium-1-yl)-1,3-dioxoisoindole-5-carboxamide

C18H25N4O4+ — CID 9205419

IUPAC2-(3-methoxypropyl)-N-(4-methylpiperazin-4-ium-1-yl)-1,3-dioxoisoindole-5-carboxamide
SMILESCOCCCN1C(=O)c2ccc(C(=O)NN3CC[NH+](C)CC3)cc2C1=O
InChIInChI=1S/C18H24N4O4/c1-20-7-9-21(10-8-20)19-16(23)13-4-5-14-15(12-13)18(25)22(17(14)24)6-3-11-26-2/h4-5,12H,3,6-11H2,1-2H3,(H,19,23)/p+1
InChIKeyHLAZEFXOGDGTQO-UHFFFAOYSA-O
MW361.42 g/mol
LogP-1.21
Rot. Bonds6

About 2-(3-methoxypropyl)-N-(4-methylpiperazin-4-ium-1-yl)-1,3-dioxoisoindole-5-carboxamide

2-(3-methoxypropyl)-N-(4-methylpiperazin-4-ium-1-yl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 9205419) has the molecular formula C18H25N4O4+ and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-N-(4-methylpiperazin-4-ium-1-yl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-(3-methoxypropyl)-N-(4-methylpiperazin-4-ium-1-yl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID9205419
Molecular FormulaC18H25N4O4+
Molecular Weight361.42 g/mol
Exact Mass361.19
IUPAC Name2-(3-methoxypropyl)-N-(4-methylpiperazin-4-ium-1-yl)-1,3-dioxoisoindole-5-carboxamide
SMILESCOCCCN1C(=O)c2ccc(C(=O)NN3CC[NH+](C)CC3)cc2C1=O
InChIInChI=1S/C18H24N4O4/c1-20-7-9-21(10-8-20)19-16(23)13-4-5-14-15(12-13)18(25)22(17(14)24)6-3-11-26-2/h4-5,12H,3,6-11H2,1-2H3,(H,19,23)/p+1
InChIKeyHLAZEFXOGDGTQO-UHFFFAOYSA-O
XLogP-1.21
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(3-methoxypropyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108537943
N-(2,6-dimethylphenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 3744208
2-(3-methoxypropyl)-N-[2-(2-methylpropanoylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 32974762
N-[2-(diethylcarbamoylamino)ethyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 108571981
5-[4-(3-methoxypropanoyl)piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108535080
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 8601002
N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 9470489
5-[4-(2,2-dichloroacetyl)piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108568345
N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 9470488
N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 55727336
2-(3-methoxypropyl)-1,3-dioxo-N-(1-pentanoylpiperidin-4-yl)isoindole-5-carboxamide
CID 108551812
N-[2-(4-fluorophenyl)ethyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 9210461

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-N-(4-methylpiperazin-4-ium-1-yl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-(3-methoxypropyl)-N-(4-methylpiperazin-4-ium-1-yl)-1,3-dioxoisoindole-5-carboxamide (CID 9205419) is 2-(3-methoxypropyl)-N-(4-methylpiperazin-4-ium-1-yl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-(3-methoxypropyl)-N-(4-methylpiperazin-4-ium-1-yl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-(3-methoxypropyl)-N-(4-methylpiperazin-4-ium-1-yl)-1,3-dioxoisoindole-5-carboxamide is COCCCN1C(=O)c2ccc(C(=O)NN3CC[NH+](C)CC3)cc2C1=O.
What is the InChIKey of 2-(3-methoxypropyl)-N-(4-methylpiperazin-4-ium-1-yl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is HLAZEFXOGDGTQO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24N4O4/c1-20-7-9-21(10-8-20)19-16(23)13-4-5-14-15(12-13)18(25)22(17(14)24)6-3-11-26-2/h4-5,12H,3,6-11H2,1-2H3,(H,19,23)/p+1.
What are the key properties of 2-(3-methoxypropyl)-N-(4-methylpiperazin-4-ium-1-yl)-1,3-dioxoisoindole-5-carboxamide?
2-(3-methoxypropyl)-N-(4-methylpiperazin-4-ium-1-yl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 361.42 g/mol, XLogP of -1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-N-(4-methylpiperazin-4-ium-1-yl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 9205419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).