(3S)-N-(1-ethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C15H22N2O2 — CID 104896414

IUPAC(3S)-N-(1-ethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCCOCC(C)NC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C15H22N2O2/c1-3-19-10-11(2)17-15(18)14-8-12-6-4-5-7-13(12)9-16-14/h4-7,11,14,16H,3,8-10H2,1-2H3,(H,17,18)/t11?,14-/m0/s1
InChIKeyCQBPNESHKRGYTP-IAXJKZSUSA-N
MW262.35 g/mol
LogP1.24
Rot. Bonds5

About (3S)-N-(1-ethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-(1-ethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 104896414) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is (3S)-N-(1-ethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1-ethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID104896414
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name(3S)-N-(1-ethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCCOCC(C)NC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C15H22N2O2/c1-3-19-10-11(2)17-15(18)14-8-12-6-4-5-7-13(12)9-16-14/h4-7,11,14,16H,3,8-10H2,1-2H3,(H,17,18)/t11?,14-/m0/s1
InChIKeyCQBPNESHKRGYTP-IAXJKZSUSA-N
XLogP1.24
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-N-(1-ethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide with MolForge

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Related Compounds

N-(1-methoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24693482
(3R)-N-(5-methylhexan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61154225
(3S)-N-(1-hydroxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896123
3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
CID 61162351
N-(3-methylpentan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61464120
N-octan-2-yl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43711414
N-(1-methoxy-3-methylbutan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 65048853
N-[1-(dimethylamino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 82945792
(3S)-N-(1-methylsulfinylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896892
N-(3-ethylpentan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 63842151
methyl (2S)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoate
CID 93268314
methyl (2S)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoate
CID 43709406

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1-ethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(1-ethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 104896414) is (3S)-N-(1-ethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(1-ethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(1-ethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CCOCC(C)NC(=O)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3S)-N-(1-ethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is CQBPNESHKRGYTP-IAXJKZSUSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-3-19-10-11(2)17-15(18)14-8-12-6-4-5-7-13(12)9-16-14/h4-7,11,14,16H,3,8-10H2,1-2H3,(H,17,18)/t11?,14-/m0/s1.
What are the key properties of (3S)-N-(1-ethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-(1-ethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 262.35 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1-ethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 104896414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).