N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride

C17H22ClN3O4 — CID 119501012

IUPACN-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
SMILESCNCCNC(=O)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O.Cl
InChIInChI=1S/C17H21N3O4.ClH/c1-18-6-7-19-15(21)11-4-5-13-14(9-11)17(23)20(16(13)22)10-12-3-2-8-24-12;/h4-5,9,12,18H,2-3,6-8,10H2,1H3,(H,19,21);1H
InChIKeyAYVFFSFEORNDSJ-UHFFFAOYSA-N
MW367.83 g/mol
LogP0.83
Rot. Bonds6

About N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride

N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride (PubChem CID 119501012) has the molecular formula C17H22ClN3O4 and a molecular weight of 367.83 g/mol. Its IUPAC name is N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
PubChem CID119501012
Molecular FormulaC17H22ClN3O4
Molecular Weight367.83 g/mol
Exact Mass367.13
IUPAC NameN-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
SMILESCNCCNC(=O)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O.Cl
InChIInChI=1S/C17H21N3O4.ClH/c1-18-6-7-19-15(21)11-4-5-13-14(9-11)17(23)20(16(13)22)10-12-3-2-8-24-12;/h4-5,9,12,18H,2-3,6-8,10H2,1H3,(H,19,21);1H
InChIKeyAYVFFSFEORNDSJ-UHFFFAOYSA-N
XLogP0.83
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 50.83
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

N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119501013
N-(3,3-dimethylbutyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55656269
N-(2-amino-2-methylpropyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119626953
N-[2-(2-methylphenyl)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55361052
N-(cyclobutylmethyl)-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 38656070
1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(2-pyrrolidin-3-ylethyl)isoindole-5-carboxamide;hydrochloride
CID 119534575
N-[2-(4-fluorophenoxy)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 46599885
1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(2-piperidin-3-ylethyl)isoindole-5-carboxamide;hydrochloride
CID 119556111
N-[(2-methylphenyl)methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 46653554
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362324
N-[(2-fluorophenyl)methyl]-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 26241420
1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid
CID 789609

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride?
The IUPAC name of N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride (CID 119501012) is N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride is CNCCNC(=O)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O.Cl.
What is the InChIKey of N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride?
The InChIKey is AYVFFSFEORNDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4.ClH/c1-18-6-7-19-15(21)11-4-5-13-14(9-11)17(23)20(16(13)22)10-12-3-2-8-24-12;/h4-5,9,12,18H,2-3,6-8,10H2,1H3,(H,19,21);1H.
What are the key properties of N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride?
N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride has a molecular weight of 367.83 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride is sourced from PubChem (CID 119501012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).