N-(2-cyanoethyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

C16H21N3O2 — CID 65261924

IUPACN-(2-cyanoethyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
SMILESCOCCN(CCC#N)C(=O)C1CNCc2ccccc21
InChIInChI=1S/C16H21N3O2/c1-21-10-9-19(8-4-7-17)16(20)15-12-18-11-13-5-2-3-6-14(13)15/h2-3,5-6,15,18H,4,8-12H2,1H3
InChIKeySKBNTJIFLRSKFP-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.26
Rot. Bonds6

About N-(2-cyanoethyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

N-(2-cyanoethyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide (PubChem CID 65261924) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
PubChem CID65261924
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-(2-cyanoethyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
SMILESCOCCN(CCC#N)C(=O)C1CNCc2ccccc21
InChIInChI=1S/C16H21N3O2/c1-21-10-9-19(8-4-7-17)16(20)15-12-18-11-13-5-2-3-6-14(13)15/h2-3,5-6,15,18H,4,8-12H2,1H3
InChIKeySKBNTJIFLRSKFP-UHFFFAOYSA-N
XLogP1.26
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide (CID 65261924) is N-(2-cyanoethyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide is COCCN(CCC#N)C(=O)C1CNCc2ccccc21.
What is the InChIKey of N-(2-cyanoethyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide?
The InChIKey is SKBNTJIFLRSKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-21-10-9-19(8-4-7-17)16(20)15-12-18-11-13-5-2-3-6-14(13)15/h2-3,5-6,15,18H,4,8-12H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide?
N-(2-cyanoethyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide is sourced from PubChem (CID 65261924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).