N-[1-(4-hydroxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C18H20N2O3 — CID 108871103

IUPACN-[1-(4-hydroxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(NC(=O)N1CCc2ccccc2C1)Oc1ccc(O)cc1
InChIInChI=1S/C18H20N2O3/c1-13(23-17-8-6-16(21)7-9-17)19-18(22)20-11-10-14-4-2-3-5-15(14)12-20/h2-9,13,21H,10-12H2,1H3,(H,19,22)
InChIKeyHINMNCMPSBAJPS-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.88
Rot. Bonds3

About N-[1-(4-hydroxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[1-(4-hydroxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 108871103) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-[1-(4-hydroxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-hydroxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID108871103
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC NameN-[1-(4-hydroxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(NC(=O)N1CCc2ccccc2C1)Oc1ccc(O)cc1
InChIInChI=1S/C18H20N2O3/c1-13(23-17-8-6-16(21)7-9-17)19-18(22)20-11-10-14-4-2-3-5-15(14)12-20/h2-9,13,21H,10-12H2,1H3,(H,19,22)
InChIKeyHINMNCMPSBAJPS-UHFFFAOYSA-N
XLogP2.88
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108878778
N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 3722367
N-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 78833930
methyl (2R,3R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoate
CID 51824958
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777094
2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-propan-2-ylacetamide
CID 58790057
4-methyl-N-[1-(4-propan-2-ylphenoxy)ethyl]piperazine-1-carboxamide
CID 108880576
(2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pentanoic acid
CID 107566072
N-[(2S)-1-(furan-2-yl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 35684027
N-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 2942390
N-(3,5-dihydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108895492
3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid
CID 63153924

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-hydroxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[1-(4-hydroxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 108871103) is N-[1-(4-hydroxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[1-(4-hydroxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[1-(4-hydroxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(NC(=O)N1CCc2ccccc2C1)Oc1ccc(O)cc1.
What is the InChIKey of N-[1-(4-hydroxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is HINMNCMPSBAJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-13(23-17-8-6-16(21)7-9-17)19-18(22)20-11-10-14-4-2-3-5-15(14)12-20/h2-9,13,21H,10-12H2,1H3,(H,19,22).
What are the key properties of N-[1-(4-hydroxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[1-(4-hydroxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 312.37 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-hydroxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 108871103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).