2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide

C18H26N2O3 — CID 111486330

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide
SMILESCC(C(=O)NCC1(O)CCOCC1)N1CCc2ccccc2C1
InChIInChI=1S/C18H26N2O3/c1-14(17(21)19-13-18(22)7-10-23-11-8-18)20-9-6-15-4-2-3-5-16(15)12-20/h2-5,14,22H,6-13H2,1H3,(H,19,21)
InChIKeySWYLUUKSKAPVKC-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.09
Rot. Bonds4

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide (PubChem CID 111486330) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide
PubChem CID111486330
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide
SMILESCC(C(=O)NCC1(O)CCOCC1)N1CCc2ccccc2C1
InChIInChI=1S/C18H26N2O3/c1-14(17(21)19-13-18(22)7-10-23-11-8-18)20-9-6-15-4-2-3-5-16(15)12-20/h2-5,14,22H,6-13H2,1H3,(H,19,21)
InChIKeySWYLUUKSKAPVKC-UHFFFAOYSA-N
XLogP1.09
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyethyl)propanamide
CID 9248289
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-(thiophen-2-ylmethyl)propanamide
CID 17447413
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-hydroxy-4-methylpentyl)propanamide
CID 111461265
(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-(2-piperazin-1-ylethyl)propanamide
CID 119446966
(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]propanamide
CID 9248409
(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 95619703
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 32753435

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide (CID 111486330) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide is CC(C(=O)NCC1(O)CCOCC1)N1CCc2ccccc2C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide?
The InChIKey is SWYLUUKSKAPVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-14(17(21)19-13-18(22)7-10-23-11-8-18)20-9-6-15-4-2-3-5-16(15)12-20/h2-5,14,22H,6-13H2,1H3,(H,19,21).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide has a molecular weight of 318.42 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide is sourced from PubChem (CID 111486330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).