N-(2-acetamidoethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide

C14H19N3O2 — CID 104558061

IUPACN-(2-acetamidoethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
SMILESCC(=O)NCCNC(=O)c1cccc2c1CCNC2
InChIInChI=1S/C14H19N3O2/c1-10(18)16-7-8-17-14(19)13-4-2-3-11-9-15-6-5-12(11)13/h2-4,15H,5-9H2,1H3,(H,16,18)(H,17,19)
InChIKeyDUKCXHSSYKCVFJ-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.20
Rot. Bonds4

About N-(2-acetamidoethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide

N-(2-acetamidoethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide (PubChem CID 104558061) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
PubChem CID104558061
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC NameN-(2-acetamidoethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
SMILESCC(=O)NCCNC(=O)c1cccc2c1CCNC2
InChIInChI=1S/C14H19N3O2/c1-10(18)16-7-8-17-14(19)13-4-2-3-11-9-15-6-5-12(11)13/h2-4,15H,5-9H2,1H3,(H,16,18)(H,17,19)
InChIKeyDUKCXHSSYKCVFJ-UHFFFAOYSA-N
XLogP0.20
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dimethylamino)-3-oxopropyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558154
N-(5-hydroxypentyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 107317575
N-(2-thiomorpholin-4-ylethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 106325156
N-[(1-methylcyclopentyl)methyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558596
N-[2-(3-methylbutoxy)ethyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558476
2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)propanoic acid
CID 104558852
N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 113426614
N-[(3-methyloxetan-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558787
N-[(3-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558148
N-(2,6-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104557984
N-[(2-methylpyrazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558566
N-cycloheptyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104557993

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide (CID 104558061) is N-(2-acetamidoethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide is CC(=O)NCCNC(=O)c1cccc2c1CCNC2.
What is the InChIKey of N-(2-acetamidoethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide?
The InChIKey is DUKCXHSSYKCVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-10(18)16-7-8-17-14(19)13-4-2-3-11-9-15-6-5-12(11)13/h2-4,15H,5-9H2,1H3,(H,16,18)(H,17,19).
What are the key properties of N-(2-acetamidoethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide?
N-(2-acetamidoethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide has a molecular weight of 261.32 g/mol, XLogP of 0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide is sourced from PubChem (CID 104558061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).