N-(2-cyanoethyl)-2-[4-(methylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetamide

C14H20N4O — CID 83213883

IUPACN-(2-cyanoethyl)-2-[4-(methylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetamide
SMILESCNC1CCCc2cn(CC(=O)NCCC#N)cc21
InChIInChI=1S/C14H20N4O/c1-16-13-5-2-4-11-8-18(9-12(11)13)10-14(19)17-7-3-6-15/h8-9,13,16H,2-5,7,10H2,1H3,(H,17,19)
InChIKeyZTJFRNXMPVMKDA-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.11
Rot. Bonds5

About N-(2-cyanoethyl)-2-[4-(methylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetamide

N-(2-cyanoethyl)-2-[4-(methylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetamide (PubChem CID 83213883) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[4-(methylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[4-(methylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetamide
PubChem CID83213883
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC NameN-(2-cyanoethyl)-2-[4-(methylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetamide
SMILESCNC1CCCc2cn(CC(=O)NCCC#N)cc21
InChIInChI=1S/C14H20N4O/c1-16-13-5-2-4-11-8-18(9-12(11)13)10-14(19)17-7-3-6-15/h8-9,13,16H,2-5,7,10H2,1H3,(H,17,19)
InChIKeyZTJFRNXMPVMKDA-UHFFFAOYSA-N
XLogP1.11
TPSA69.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(ethylamino)-4,5,6,7-tetrahydroisoindol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 83204458
2-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 83213468
2-[4-(methylamino)-4,5,6,7-tetrahydroisoindol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 83214641
N-(4,5,6,7-tetrahydro-2H-isoindol-5-yl)acetamide
CID 15571644
N-(2-acetyl-4,5,6,7-tetrahydro-2H-isoindol-5-yl)acetamide
CID 23463963
N-[2-[(E)-but-2-enyl]-4,5,6,7-tetrahydroisoindol-5-yl]acetamide
CID 23463971
N-(2-propanoyl-4,5,6,7-tetrahydroisoindol-5-yl)propanamide
CID 23463977
N-(2-but-2-enoyl-4,5,6,7-tetrahydroisoindol-5-yl)acetamide
CID 54138171
N-[2-[(E)-but-2-enoyl]-4,5,6,7-tetrahydroisoindol-5-yl]acetamide
CID 70578845
N-(1-deuterio-4,5,6,7-tetrahydro-2H-isoindol-5-yl)acetamide
CID 141541244
N-(cyanomethyl)-2-[3-[2-methyl-1-(propylamino)propyl]pyrrol-1-yl]acetamide
CID 79096904
2-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-N-(2-cyanoethyl)acetamide
CID 79096954

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[4-(methylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[4-(methylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetamide (CID 83213883) is N-(2-cyanoethyl)-2-[4-(methylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[4-(methylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[4-(methylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetamide is CNC1CCCc2cn(CC(=O)NCCC#N)cc21.
What is the InChIKey of N-(2-cyanoethyl)-2-[4-(methylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetamide?
The InChIKey is ZTJFRNXMPVMKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c1-16-13-5-2-4-11-8-18(9-12(11)13)10-14(19)17-7-3-6-15/h8-9,13,16H,2-5,7,10H2,1H3,(H,17,19).
What are the key properties of N-(2-cyanoethyl)-2-[4-(methylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetamide?
N-(2-cyanoethyl)-2-[4-(methylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetamide has a molecular weight of 260.34 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[4-(methylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetamide is sourced from PubChem (CID 83213883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).