N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(4-methylpiperazin-1-yl)phenoxy]acetamide

C25H34N4O2 — CID 134334330

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(4-methylpiperazin-1-yl)phenoxy]acetamide
SMILESCN1CCN(c2cccc(OCC(=O)NCCCN3CCc4ccccc4C3)c2)CC1
InChIInChI=1S/C25H34N4O2/c1-27-14-16-29(17-15-27)23-8-4-9-24(18-23)31-20-25(30)26-11-5-12-28-13-10-21-6-2-3-7-22(21)19-28/h2-4,6-9,18H,5,10-17,19-20H2,1H3,(H,26,30)
InChIKeyUBVJGODSGPSTSG-UHFFFAOYSA-N
MW422.57 g/mol
LogP2.38
Rot. Bonds8

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(4-methylpiperazin-1-yl)phenoxy]acetamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(4-methylpiperazin-1-yl)phenoxy]acetamide (PubChem CID 134334330) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(4-methylpiperazin-1-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(4-methylpiperazin-1-yl)phenoxy]acetamide
PubChem CID134334330
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(4-methylpiperazin-1-yl)phenoxy]acetamide
SMILESCN1CCN(c2cccc(OCC(=O)NCCCN3CCc4ccccc4C3)c2)CC1
InChIInChI=1S/C25H34N4O2/c1-27-14-16-29(17-15-27)23-8-4-9-24(18-23)31-20-25(30)26-11-5-12-28-13-10-21-6-2-3-7-22(21)19-28/h2-4,6-9,18H,5,10-17,19-20H2,1H3,(H,26,30)
InChIKeyUBVJGODSGPSTSG-UHFFFAOYSA-N
XLogP2.38
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100758512
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(2-phenoxyacetyl)amino]acetamide
CID 38554360
2-(4-methylphenoxy)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 42224572
2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 112708220
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 86990517
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(1-ethyl-2-oxoquinolin-4-yl)oxyacetamide
CID 20862000
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-2-(4-propanoylphenoxy)acetamide
CID 46439997
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[2-(dimethylamino)quinolin-8-yl]oxyacetamide
CID 134334323
N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]-2-phenoxyacetamide
CID 42175822
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methoxyacetamide
CID 56783071
4-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pentanamide
CID 120564700
2-(cyclopropylmethylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide;dihydrochloride
CID 119851340

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(4-methylpiperazin-1-yl)phenoxy]acetamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(4-methylpiperazin-1-yl)phenoxy]acetamide (CID 134334330) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(4-methylpiperazin-1-yl)phenoxy]acetamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(4-methylpiperazin-1-yl)phenoxy]acetamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(4-methylpiperazin-1-yl)phenoxy]acetamide is CN1CCN(c2cccc(OCC(=O)NCCCN3CCc4ccccc4C3)c2)CC1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(4-methylpiperazin-1-yl)phenoxy]acetamide?
The InChIKey is UBVJGODSGPSTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-27-14-16-29(17-15-27)23-8-4-9-24(18-23)31-20-25(30)26-11-5-12-28-13-10-21-6-2-3-7-22(21)19-28/h2-4,6-9,18H,5,10-17,19-20H2,1H3,(H,26,30).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(4-methylpiperazin-1-yl)phenoxy]acetamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(4-methylpiperazin-1-yl)phenoxy]acetamide has a molecular weight of 422.57 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(4-methylpiperazin-1-yl)phenoxy]acetamide is sourced from PubChem (CID 134334330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).