2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-hydroxy-4-methylpentyl)propanamide

C18H28N2O2 — CID 111461265

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-hydroxy-4-methylpentyl)propanamide
SMILESCC(C)C(O)CCNC(=O)C(C)N1CCc2ccccc2C1
InChIInChI=1S/C18H28N2O2/c1-13(2)17(21)8-10-19-18(22)14(3)20-11-9-15-6-4-5-7-16(15)12-20/h4-7,13-14,17,21H,8-12H2,1-3H3,(H,19,22)
InChIKeyAUDXWNRHXZGWEZ-UHFFFAOYSA-N
MW304.43 g/mol
LogP1.96
Rot. Bonds6

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-hydroxy-4-methylpentyl)propanamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-hydroxy-4-methylpentyl)propanamide (PubChem CID 111461265) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-hydroxy-4-methylpentyl)propanamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-hydroxy-4-methylpentyl)propanamide
PubChem CID111461265
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-hydroxy-4-methylpentyl)propanamide
SMILESCC(C)C(O)CCNC(=O)C(C)N1CCc2ccccc2C1
InChIInChI=1S/C18H28N2O2/c1-13(2)17(21)8-10-19-18(22)14(3)20-11-9-15-6-4-5-7-16(15)12-20/h4-7,13-14,17,21H,8-12H2,1-3H3,(H,19,22)
InChIKeyAUDXWNRHXZGWEZ-UHFFFAOYSA-N
XLogP1.96
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-(methylamino)propyl]propanamide;dihydrochloride
CID 119431742
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
(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-[(2R)-2-(ethylamino)propyl]propanamide;dihydrochloride
CID 120651396
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-[2-(4-methoxyphenyl)ethyl]propanamide
CID 46650271
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide
CID 56787711
N-(1-amino-2-methylpropan-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide;dihydrochloride
CID 119523145

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-hydroxy-4-methylpentyl)propanamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-hydroxy-4-methylpentyl)propanamide (CID 111461265) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-hydroxy-4-methylpentyl)propanamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-hydroxy-4-methylpentyl)propanamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-hydroxy-4-methylpentyl)propanamide is CC(C)C(O)CCNC(=O)C(C)N1CCc2ccccc2C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-hydroxy-4-methylpentyl)propanamide?
The InChIKey is AUDXWNRHXZGWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-13(2)17(21)8-10-19-18(22)14(3)20-11-9-15-6-4-5-7-16(15)12-20/h4-7,13-14,17,21H,8-12H2,1-3H3,(H,19,22).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-hydroxy-4-methylpentyl)propanamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-hydroxy-4-methylpentyl)propanamide has a molecular weight of 304.43 g/mol, XLogP of 1.96, 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-hydroxy-4-methylpentyl)propanamide is sourced from PubChem (CID 111461265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).