N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(methylamino)butanamide

C16H25N3O — CID 119850084

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)NCCN1CCc2ccccc2C1
InChIInChI=1S/C16H25N3O/c1-17-9-4-7-16(20)18-10-12-19-11-8-14-5-2-3-6-15(14)13-19/h2-3,5-6,17H,4,7-13H2,1H3,(H,18,20)
InChIKeyKPEJFVVWPANLSP-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.16
Rot. Bonds7

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(methylamino)butanamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(methylamino)butanamide (PubChem CID 119850084) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(methylamino)butanamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(methylamino)butanamide
PubChem CID119850084
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)NCCN1CCc2ccccc2C1
InChIInChI=1S/C16H25N3O/c1-17-9-4-7-16(20)18-10-12-19-11-8-14-5-2-3-6-15(14)13-19/h2-3,5-6,17H,4,7-13H2,1H3,(H,18,20)
InChIKeyKPEJFVVWPANLSP-UHFFFAOYSA-N
XLogP1.16
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.16
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-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
N-[2-(1,3-dihydroisoindol-2-yl)ethyl]hexanamide
CID 154775188
4-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pentanamide
CID 120564700
7-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]heptanamide;dihydrochloride
CID 119851304
2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 112708220
1-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119850099
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3-fluorophenyl)propanamide
CID 38554479
N-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-3-oxopropyl]furan-2-carboxamide
CID 38552373
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide
CID 46375691
4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl chloride
CID 39255656
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid
CID 154912251
1-(3-butoxypropyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea
CID 78880738

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(methylamino)butanamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(methylamino)butanamide (CID 119850084) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(methylamino)butanamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(methylamino)butanamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(methylamino)butanamide is CNCCCC(=O)NCCN1CCc2ccccc2C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(methylamino)butanamide?
The InChIKey is KPEJFVVWPANLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-17-9-4-7-16(20)18-10-12-19-11-8-14-5-2-3-6-15(14)13-19/h2-3,5-6,17H,4,7-13H2,1H3,(H,18,20).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(methylamino)butanamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(methylamino)butanamide has a molecular weight of 275.40 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(methylamino)butanamide is sourced from PubChem (CID 119850084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).