N-[2-(3-methylbutoxy)ethyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide

C17H26N2O2 — CID 104558476

IUPACN-[2-(3-methylbutoxy)ethyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
SMILESCC(C)CCOCCNC(=O)c1cccc2c1CCNC2
InChIInChI=1S/C17H26N2O2/c1-13(2)7-10-21-11-9-19-17(20)16-5-3-4-14-12-18-8-6-15(14)16/h3-5,13,18H,6-12H2,1-2H3,(H,19,20)
InChIKeyUIVIQHXNSGLKFD-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.12
Rot. Bonds7

About N-[2-(3-methylbutoxy)ethyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide

N-[2-(3-methylbutoxy)ethyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide (PubChem CID 104558476) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is N-[2-(3-methylbutoxy)ethyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methylbutoxy)ethyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
PubChem CID104558476
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC NameN-[2-(3-methylbutoxy)ethyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
SMILESCC(C)CCOCCNC(=O)c1cccc2c1CCNC2
InChIInChI=1S/C17H26N2O2/c1-13(2)7-10-21-11-9-19-17(20)16-5-3-4-14-12-18-8-6-15(14)16/h3-5,13,18H,6-12H2,1-2H3,(H,19,20)
InChIKeyUIVIQHXNSGLKFD-UHFFFAOYSA-N
XLogP2.12
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-methylbutoxy)ethyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
CID 62215094
N-(2-acetamidoethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558061
N-[3-(dimethylamino)-3-oxopropyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558154
N-(1-methoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 113426618
N-(2-methoxyethyl)-N-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558171
N-(5-hydroxypentyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 107317575
N-(1-methoxy-3-methylbutan-2-yl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558682
2-bromo-3-methyl-N-[2-(3-methylbutoxy)ethyl]benzamide
CID 103853593
N-pent-4-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 113477489
N-(2-methylpentan-3-yl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558421
3-bromo-2-chloro-N-[2-(3-methylbutoxy)ethyl]benzamide
CID 103989334
2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)propanoic acid
CID 104558852

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylbutoxy)ethyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide?
The IUPAC name of N-[2-(3-methylbutoxy)ethyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide (CID 104558476) is N-[2-(3-methylbutoxy)ethyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide.
What is the SMILES notation for N-[2-(3-methylbutoxy)ethyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide?
The canonical SMILES for N-[2-(3-methylbutoxy)ethyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide is CC(C)CCOCCNC(=O)c1cccc2c1CCNC2.
What is the InChIKey of N-[2-(3-methylbutoxy)ethyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide?
The InChIKey is UIVIQHXNSGLKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13(2)7-10-21-11-9-19-17(20)16-5-3-4-14-12-18-8-6-15(14)16/h3-5,13,18H,6-12H2,1-2H3,(H,19,20).
What are the key properties of N-[2-(3-methylbutoxy)ethyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide?
N-[2-(3-methylbutoxy)ethyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide has a molecular weight of 290.41 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylbutoxy)ethyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide is sourced from PubChem (CID 104558476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).