N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-propyloxamide

C24H33N4O2+ — CID 7645518

IUPACN'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-propyloxamide
SMILESCCCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCc2ccccc2C1
InChIInChI=1S/C24H32N4O2/c1-4-14-25-23(29)24(30)26-16-22(19-9-11-21(12-10-19)27(2)3)28-15-13-18-7-5-6-8-20(18)17-28/h5-12,22H,4,13-17H2,1-3H3,(H,25,29)(H,26,30)/p+1/t22-/m1/s1
InChIKeyYCHFGHGRVMCZFO-JOCHJYFZSA-O
MW409.55 g/mol
LogP1.08
Rot. Bonds7

About N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-propyloxamide

N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-propyloxamide (PubChem CID 7645518) has the molecular formula C24H33N4O2+ and a molecular weight of 409.55 g/mol. Its IUPAC name is N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-propyloxamide.

Molecular Properties

Compound NameN'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-propyloxamide
PubChem CID7645518
Molecular FormulaC24H33N4O2+
Molecular Weight409.55 g/mol
Exact Mass409.26
IUPAC NameN'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-propyloxamide
SMILESCCCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCc2ccccc2C1
InChIInChI=1S/C24H32N4O2/c1-4-14-25-23(29)24(30)26-16-22(19-9-11-21(12-10-19)27(2)3)28-15-13-18-7-5-6-8-20(18)17-28/h5-12,22H,4,13-17H2,1-3H3,(H,25,29)(H,26,30)/p+1/t22-/m1/s1
InChIKeyYCHFGHGRVMCZFO-JOCHJYFZSA-O
XLogP1.08
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-propyloxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-4-oxobutanoate
CID 7497721
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]methanesulfonamide
CID 7498460
N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-(2-methoxyethyl)oxamide
CID 7639450
2-[[2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium
CID 7639443
N'-(2,2-dimethoxyethyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
CID 7639483
N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-N-(2-hydroxyethyl)oxamide
CID 7644906
N-(2-methylpropyl)-N'-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 7526230
N-benzyl-N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
CID 7645058
N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N-(2-methylpropyl)oxamide
CID 7645319
N'-[4-(dimethylamino)phenyl]-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
CID 7644820
N-benzyl-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide
CID 7644838
N'-propan-2-yl-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 7526222

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-propyloxamide?
The IUPAC name of N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-propyloxamide (CID 7645518) is N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-propyloxamide.
What is the SMILES notation for N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-propyloxamide?
The canonical SMILES for N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-propyloxamide is CCCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCc2ccccc2C1.
What is the InChIKey of N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-propyloxamide?
The InChIKey is YCHFGHGRVMCZFO-JOCHJYFZSA-O. The full InChI is InChI=1S/C24H32N4O2/c1-4-14-25-23(29)24(30)26-16-22(19-9-11-21(12-10-19)27(2)3)28-15-13-18-7-5-6-8-20(18)17-28/h5-12,22H,4,13-17H2,1-3H3,(H,25,29)(H,26,30)/p+1/t22-/m1/s1.
What are the key properties of N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-propyloxamide?
N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-propyloxamide has a molecular weight of 409.55 g/mol, XLogP of 1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-propyloxamide is sourced from PubChem (CID 7645518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).