N-(2,2-dimethoxyethyl)-2,3-dihydro-1H-isoindole-5-carboxamide

C13H18N2O3 — CID 103998690

IUPACN-(2,2-dimethoxyethyl)-2,3-dihydro-1H-isoindole-5-carboxamide
SMILESCOC(CNC(=O)c1ccc2c(c1)CNC2)OC
InChIInChI=1S/C13H18N2O3/c1-17-12(18-2)8-15-13(16)9-3-4-10-6-14-7-11(10)5-9/h3-5,12,14H,6-8H2,1-2H3,(H,15,16)
InChIKeyCXUARZAQGFZYSG-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.64
Rot. Bonds5

About N-(2,2-dimethoxyethyl)-2,3-dihydro-1H-isoindole-5-carboxamide

N-(2,2-dimethoxyethyl)-2,3-dihydro-1H-isoindole-5-carboxamide (PubChem CID 103998690) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-2,3-dihydro-1H-isoindole-5-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-2,3-dihydro-1H-isoindole-5-carboxamide
PubChem CID103998690
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN-(2,2-dimethoxyethyl)-2,3-dihydro-1H-isoindole-5-carboxamide
SMILESCOC(CNC(=O)c1ccc2c(c1)CNC2)OC
InChIInChI=1S/C13H18N2O3/c1-17-12(18-2)8-15-13(16)9-3-4-10-6-14-7-11(10)5-9/h3-5,12,14H,6-8H2,1-2H3,(H,15,16)
InChIKeyCXUARZAQGFZYSG-UHFFFAOYSA-N
XLogP0.64
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylpropyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 82171853
N-(4-hydroxy-2-methylbutyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 113363657
N-(2-methoxy-2-methylpropyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 113450230
methyl 2-hydroxy-3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)propanoate
CID 107222796
N-[2-(2-hydroxyethyl)pentyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 104873176
N-[2-(dimethylamino)-2-oxoethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103997919
4-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-methylbutanoic acid
CID 103999197
N-(3-aminopropyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998692
N-(2,2-dimethoxyethyl)-3-hydroxy-4-methoxybenzamide
CID 79726174
N-(2,2-dimethoxyethyl)-4-iodobenzamide
CID 10903782
methyl (2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3-methylbutanoate
CID 103998348
N-[2-(dimethylamino)-2-methylpropyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998673

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-2,3-dihydro-1H-isoindole-5-carboxamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-2,3-dihydro-1H-isoindole-5-carboxamide (CID 103998690) is N-(2,2-dimethoxyethyl)-2,3-dihydro-1H-isoindole-5-carboxamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-2,3-dihydro-1H-isoindole-5-carboxamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-2,3-dihydro-1H-isoindole-5-carboxamide is COC(CNC(=O)c1ccc2c(c1)CNC2)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-2,3-dihydro-1H-isoindole-5-carboxamide?
The InChIKey is CXUARZAQGFZYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-17-12(18-2)8-15-13(16)9-3-4-10-6-14-7-11(10)5-9/h3-5,12,14H,6-8H2,1-2H3,(H,15,16).
What are the key properties of N-(2,2-dimethoxyethyl)-2,3-dihydro-1H-isoindole-5-carboxamide?
N-(2,2-dimethoxyethyl)-2,3-dihydro-1H-isoindole-5-carboxamide has a molecular weight of 250.30 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-2,3-dihydro-1H-isoindole-5-carboxamide is sourced from PubChem (CID 103998690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).