N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide

C14H17N3O — CID 113363642

IUPACN-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide
SMILESCC(CC#N)N(C)C(=O)c1ccc2c(c1)CNC2
InChIInChI=1S/C14H17N3O/c1-10(5-6-15)17(2)14(18)11-3-4-12-8-16-9-13(12)7-11/h3-4,7,10,16H,5,8-9H2,1-2H3
InChIKeyHGFSOEIZAJOMOH-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.66
Rot. Bonds3

About N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide

N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide (PubChem CID 113363642) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide.

Molecular Properties

Compound NameN-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide
PubChem CID113363642
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC NameN-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide
SMILESCC(CC#N)N(C)C(=O)c1ccc2c(c1)CNC2
InChIInChI=1S/C14H17N3O/c1-10(5-6-15)17(2)14(18)11-3-4-12-8-16-9-13(12)7-11/h3-4,7,10,16H,5,8-9H2,1-2H3
InChIKeyHGFSOEIZAJOMOH-UHFFFAOYSA-N
XLogP1.66
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyanoethyl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103997858
N-(1-cyanopropan-2-yl)-3,4-difluoro-N-methylbenzamide
CID 55175707
3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide
CID 63221612
N,N-bis(cyanomethyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103997742
4-bromo-3-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide
CID 81005730
N-ethyl-N-(2-methylpropyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 113363545
N-methyl-N-(1-pyridin-4-ylethyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998577
N-(1-cyanopropan-2-yl)-4-fluoro-3-methoxy-N-methylbenzamide
CID 81005646
2-[2,3-dihydro-1H-isoindole-5-carbonyl(methyl)amino]acetic acid
CID 112547658
4-amino-N-(1-cyanopropan-2-yl)-3,5-difluoro-N-methylbenzamide
CID 55173776
N-(2-cyanoethyl)-N-cyclopropyl-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998615
2-[2,3-dihydro-1H-isoindole-5-carbonyl(ethyl)amino]acetic acid
CID 112547700

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide?
The IUPAC name of N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide (CID 113363642) is N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide.
What is the SMILES notation for N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide?
The canonical SMILES for N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide is CC(CC#N)N(C)C(=O)c1ccc2c(c1)CNC2.
What is the InChIKey of N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide?
The InChIKey is HGFSOEIZAJOMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-10(5-6-15)17(2)14(18)11-3-4-12-8-16-9-13(12)7-11/h3-4,7,10,16H,5,8-9H2,1-2H3.
What are the key properties of N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide?
N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide has a molecular weight of 243.31 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide is sourced from PubChem (CID 113363642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).