N-(2-amino-5-methoxyphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride

C21H22ClN3O5 — CID 119420902

IUPACN-(2-amino-5-methoxyphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
SMILESCOc1ccc(N)c(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1.Cl
InChIInChI=1S/C21H21N3O5.ClH/c1-28-13-5-7-17(22)18(10-13)23-19(25)12-4-6-15-16(9-12)21(27)24(20(15)26)11-14-3-2-8-29-14;/h4-7,9-10,14H,2-3,8,11,22H2,1H3,(H,23,25);1H
InChIKeyHLBGEVDYUNLUQA-UHFFFAOYSA-N
MW431.88 g/mol
LogP2.73
Rot. Bonds5

About N-(2-amino-5-methoxyphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride

N-(2-amino-5-methoxyphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride (PubChem CID 119420902) has the molecular formula C21H22ClN3O5 and a molecular weight of 431.88 g/mol. Its IUPAC name is N-(2-amino-5-methoxyphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-5-methoxyphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
PubChem CID119420902
Molecular FormulaC21H22ClN3O5
Molecular Weight431.88 g/mol
Exact Mass431.12
IUPAC NameN-(2-amino-5-methoxyphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
SMILESCOc1ccc(N)c(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1.Cl
InChIInChI=1S/C21H21N3O5.ClH/c1-28-13-5-7-17(22)18(10-13)23-19(25)12-4-6-15-16(9-12)21(27)24(20(15)26)11-14-3-2-8-29-14;/h4-7,9-10,14H,2-3,8,11,22H2,1H3,(H,23,25);1H
InChIKeyHLBGEVDYUNLUQA-UHFFFAOYSA-N
XLogP2.73
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362773
dimethyl 2-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzene-1,4-dicarboxylate
CID 17361700
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362324
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55461242
N-(2-ethoxyphenyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 1330274
N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
CID 119501012
N-(3,5-dimethylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 43002002
2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]amino]benzoic acid
CID 1369615
N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119501013
2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]amino]benzoate
CID 6982548
N-[(2S)-1-aminopropan-2-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
CID 120506827
N-(2-amino-2-methylpropyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119626953

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-methoxyphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride?
The IUPAC name of N-(2-amino-5-methoxyphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride (CID 119420902) is N-(2-amino-5-methoxyphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-amino-5-methoxyphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride?
The canonical SMILES for N-(2-amino-5-methoxyphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride is COc1ccc(N)c(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1.Cl.
What is the InChIKey of N-(2-amino-5-methoxyphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride?
The InChIKey is HLBGEVDYUNLUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5.ClH/c1-28-13-5-7-17(22)18(10-13)23-19(25)12-4-6-15-16(9-12)21(27)24(20(15)26)11-14-3-2-8-29-14;/h4-7,9-10,14H,2-3,8,11,22H2,1H3,(H,23,25);1H.
What are the key properties of N-(2-amino-5-methoxyphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride?
N-(2-amino-5-methoxyphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride has a molecular weight of 431.88 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-methoxyphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride is sourced from PubChem (CID 119420902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).