ethyl 4-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)butanoate

C16H22N2O3 — CID 64575997

IUPACethyl 4-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)butanoate
SMILESCCOC(=O)CCCNC(=O)C1NCCc2ccccc21
InChIInChI=1S/C16H22N2O3/c1-2-21-14(19)8-5-10-18-16(20)15-13-7-4-3-6-12(13)9-11-17-15/h3-4,6-7,15,17H,2,5,8-11H2,1H3,(H,18,20)
InChIKeyJCTBIBATCHEFOE-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.33
Rot. Bonds6

About ethyl 4-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)butanoate

ethyl 4-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)butanoate (PubChem CID 64575997) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is ethyl 4-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)butanoate
PubChem CID64575997
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nameethyl 4-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)butanoate
SMILESCCOC(=O)CCCNC(=O)C1NCCc2ccccc21
InChIInChI=1S/C16H22N2O3/c1-2-21-14(19)8-5-10-18-16(20)15-13-7-4-3-6-12(13)9-11-17-15/h3-4,6-7,15,17H,2,5,8-11H2,1H3,(H,18,20)
InChIKeyJCTBIBATCHEFOE-UHFFFAOYSA-N
XLogP1.33
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2,3-dihydro-1H-indene-2-carbonylamino)butanoate
CID 106703117
ethyl 4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate
CID 104896592
N-(2-ethoxy-2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 114942362
N-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 62842961
N-[3-(cyclopropylamino)-3-oxopropyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 79377573
N-[2-ethyl-2-(hydroxymethyl)butyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 106255116
N-[(3-methyl-2-pyridinyl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 63306571
N-[(1-hydroxycyclopentyl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 65106578
ethyl 4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)butanoate
CID 64577940
N-(1-adamantylmethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 59658239
methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 86324756
N-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 62996110

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)butanoate?
The IUPAC name of ethyl 4-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)butanoate (CID 64575997) is ethyl 4-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)butanoate.
What is the SMILES notation for ethyl 4-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)butanoate?
The canonical SMILES for ethyl 4-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)butanoate is CCOC(=O)CCCNC(=O)C1NCCc2ccccc21.
What is the InChIKey of ethyl 4-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)butanoate?
The InChIKey is JCTBIBATCHEFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-21-14(19)8-5-10-18-16(20)15-13-7-4-3-6-12(13)9-11-17-15/h3-4,6-7,15,17H,2,5,8-11H2,1H3,(H,18,20).
What are the key properties of ethyl 4-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)butanoate?
ethyl 4-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)butanoate has a molecular weight of 290.36 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)butanoate is sourced from PubChem (CID 64575997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).