N-(2-acetamidoethyl)-2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetamide

C15H22N4O2 — CID 114524162

IUPACN-(2-acetamidoethyl)-2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
SMILESCC(=O)NCCNC(=O)CN1CCc2cccc(N)c2C1
InChIInChI=1S/C15H22N4O2/c1-11(20)17-6-7-18-15(21)10-19-8-5-12-3-2-4-14(16)13(12)9-19/h2-4H,5-10,16H2,1H3,(H,17,20)(H,18,21)
InChIKeyBTRRYIJKILJZRN-UHFFFAOYSA-N
MW290.37 g/mol
LogP-0.12
Rot. Bonds5

About N-(2-acetamidoethyl)-2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetamide

N-(2-acetamidoethyl)-2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetamide (PubChem CID 114524162) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
PubChem CID114524162
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC NameN-(2-acetamidoethyl)-2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
SMILESCC(=O)NCCNC(=O)CN1CCc2cccc(N)c2C1
InChIInChI=1S/C15H22N4O2/c1-11(20)17-6-7-18-15(21)10-19-8-5-12-3-2-4-14(16)13(12)9-19/h2-4H,5-10,16H2,1H3,(H,17,20)(H,18,21)
InChIKeyBTRRYIJKILJZRN-UHFFFAOYSA-N
XLogP-0.12
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The IUPAC name of N-(2-acetamidoethyl)-2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetamide (CID 114524162) is N-(2-acetamidoethyl)-2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetamide.
What is the SMILES notation for N-(2-acetamidoethyl)-2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The canonical SMILES for N-(2-acetamidoethyl)-2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetamide is CC(=O)NCCNC(=O)CN1CCc2cccc(N)c2C1.
What is the InChIKey of N-(2-acetamidoethyl)-2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The InChIKey is BTRRYIJKILJZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-11(20)17-6-7-18-15(21)10-19-8-5-12-3-2-4-14(16)13(12)9-19/h2-4H,5-10,16H2,1H3,(H,17,20)(H,18,21).
What are the key properties of N-(2-acetamidoethyl)-2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
N-(2-acetamidoethyl)-2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetamide has a molecular weight of 290.37 g/mol, XLogP of -0.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetamide is sourced from PubChem (CID 114524162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).