2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(methylamino)propyl]propanamide;dihydrochloride

C16H27Cl2N3O — CID 119431742

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(methylamino)propyl]propanamide;dihydrochloride
SMILESCNCCCNC(=O)C(C)N1CCc2ccccc2C1.Cl.Cl
InChIInChI=1S/C16H25N3O.2ClH/c1-13(16(20)18-10-5-9-17-2)19-11-8-14-6-3-4-7-15(14)12-19;;/h3-4,6-7,13,17H,5,8-12H2,1-2H3,(H,18,20);2*1H
InChIKeyHHCNDFIBXJMKNC-UHFFFAOYSA-N
MW348.32 g/mol
LogP2.00
Rot. Bonds6

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(methylamino)propyl]propanamide;dihydrochloride

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(methylamino)propyl]propanamide;dihydrochloride (PubChem CID 119431742) has the molecular formula C16H27Cl2N3O and a molecular weight of 348.32 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(methylamino)propyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(methylamino)propyl]propanamide;dihydrochloride
PubChem CID119431742
Molecular FormulaC16H27Cl2N3O
Molecular Weight348.32 g/mol
Exact Mass347.15
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(methylamino)propyl]propanamide;dihydrochloride
SMILESCNCCCNC(=O)C(C)N1CCc2ccccc2C1.Cl.Cl
InChIInChI=1S/C16H25N3O.2ClH/c1-13(16(20)18-10-5-9-17-2)19-11-8-14-6-3-4-7-15(14)12-19;;/h3-4,6-7,13,17H,5,8-12H2,1-2H3,(H,18,20);2*1H
InChIKeyHHCNDFIBXJMKNC-UHFFFAOYSA-N
XLogP2.00
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 52.00
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

(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyethyl)propanamide
CID 9248289
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-hydroxy-4-methylpentyl)propanamide
CID 111461265
N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 4786224
N-(2-amino-2-methylpropyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 119628097
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylethyl)propanamide
CID 119446966
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2R)-2-(ethylamino)propyl]propanamide;dihydrochloride
CID 120651396
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 46650271
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]propanamide
CID 9248441
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 17447413
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 32753435
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide
CID 111486330
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide
CID 56787711

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(methylamino)propyl]propanamide;dihydrochloride?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(methylamino)propyl]propanamide;dihydrochloride (CID 119431742) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(methylamino)propyl]propanamide;dihydrochloride.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(methylamino)propyl]propanamide;dihydrochloride?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(methylamino)propyl]propanamide;dihydrochloride is CNCCCNC(=O)C(C)N1CCc2ccccc2C1.Cl.Cl.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(methylamino)propyl]propanamide;dihydrochloride?
The InChIKey is HHCNDFIBXJMKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O.2ClH/c1-13(16(20)18-10-5-9-17-2)19-11-8-14-6-3-4-7-15(14)12-19;;/h3-4,6-7,13,17H,5,8-12H2,1-2H3,(H,18,20);2*1H.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(methylamino)propyl]propanamide;dihydrochloride?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(methylamino)propyl]propanamide;dihydrochloride has a molecular weight of 348.32 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(methylamino)propyl]propanamide;dihydrochloride is sourced from PubChem (CID 119431742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).