N-[2-ethyl-2-(hydroxymethyl)butyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

C17H26N2O2 — CID 106255116

IUPACN-[2-ethyl-2-(hydroxymethyl)butyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
SMILESCCC(CC)(CO)CNC(=O)C1NCCc2ccccc21
InChIInChI=1S/C17H26N2O2/c1-3-17(4-2,12-20)11-19-16(21)15-14-8-6-5-7-13(14)9-10-18-15/h5-8,15,18,20H,3-4,9-12H2,1-2H3,(H,19,21)
InChIKeyUPFGRTLMTQEKHA-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.79
Rot. Bonds6

About N-[2-ethyl-2-(hydroxymethyl)butyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

N-[2-ethyl-2-(hydroxymethyl)butyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (PubChem CID 106255116) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is N-[2-ethyl-2-(hydroxymethyl)butyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[2-ethyl-2-(hydroxymethyl)butyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
PubChem CID106255116
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC NameN-[2-ethyl-2-(hydroxymethyl)butyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
SMILESCCC(CC)(CO)CNC(=O)C1NCCc2ccccc21
InChIInChI=1S/C17H26N2O2/c1-3-17(4-2,12-20)11-19-16(21)15-14-8-6-5-7-13(14)9-10-18-15/h5-8,15,18,20H,3-4,9-12H2,1-2H3,(H,19,21)
InChIKeyUPFGRTLMTQEKHA-UHFFFAOYSA-N
XLogP1.79
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-ethoxy-2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 114942362
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 107852864
N-hexan-3-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 62118209
ethyl 4-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)butanoate
CID 64575997
N-[(3-methyl-2-pyridinyl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 63306571
(2S)-2-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)pentanoic acid
CID 107565087
N-[(1-hydroxycyclopentyl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 65106578
N-phenyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride
CID 23333350
N-(1-adamantylmethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 59658239
N-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 62996110
methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 86324756
N-[1-(trifluoromethyl)cyclopropyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 106213401

Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-2-(hydroxymethyl)butyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The IUPAC name of N-[2-ethyl-2-(hydroxymethyl)butyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (CID 106255116) is N-[2-ethyl-2-(hydroxymethyl)butyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.
What is the SMILES notation for N-[2-ethyl-2-(hydroxymethyl)butyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The canonical SMILES for N-[2-ethyl-2-(hydroxymethyl)butyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is CCC(CC)(CO)CNC(=O)C1NCCc2ccccc21.
What is the InChIKey of N-[2-ethyl-2-(hydroxymethyl)butyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The InChIKey is UPFGRTLMTQEKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-3-17(4-2,12-20)11-19-16(21)15-14-8-6-5-7-13(14)9-10-18-15/h5-8,15,18,20H,3-4,9-12H2,1-2H3,(H,19,21).
What are the key properties of N-[2-ethyl-2-(hydroxymethyl)butyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
N-[2-ethyl-2-(hydroxymethyl)butyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide has a molecular weight of 290.41 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethyl-2-(hydroxymethyl)butyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is sourced from PubChem (CID 106255116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).