N-(4-ethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C18H20N2O2 — CID 3820657

IUPACN-(4-ethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C18H20N2O2/c1-2-22-17-9-7-16(8-10-17)19-18(21)20-12-11-14-5-3-4-6-15(14)13-20/h3-10H,2,11-13H2,1H3,(H,19,21)
InChIKeyMZDGNHGHSZFQBE-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.68
Rot. Bonds3

About N-(4-ethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-(4-ethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 3820657) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID3820657
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC NameN-(4-ethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C18H20N2O2/c1-2-22-17-9-7-16(8-10-17)19-18(21)20-12-11-14-5-3-4-6-15(14)13-20/h3-10H,2,11-13H2,1H3,(H,19,21)
InChIKeyMZDGNHGHSZFQBE-UHFFFAOYSA-N
XLogP3.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Piperidinecarboxamide, N-(4-methoxyphenyl)-
CID 200753
1-(4-(3-Morpholinopropoxy)phenyl)-3-phenylurea
CID 25014697
N-[(4-methoxyphenyl)methyl]-4-phenylpiperazine-1-carboxamide
CID 9155553
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(4-methoxy-phenyl)-urea
CID 11363006
1-(4-(3-Morpholinopropoxy)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 25014776
1-(4-Phenoxyphenyl)-3-(1-propionylpiperidin-4-yl)urea
CID 49783004
N-(2-ethoxyphenyl)-3,4-dihydroquinoline-1(2H)-carbothioamide
CID 714721
N-(4-methoxyphenyl)-N-[(2-oxo-1H-quinolin-4-yl)methyl]propanamide
CID 862743
N-[3-(4-benzylpiperidin-1-yl)propyl]-N'-(4-methoxyphenyl)urea
CID 16193711
6-methoxy-2,2,4-trimethyl-N-phenyl-3,4-dihydroquinoline-1(2H)-carboxamide
CID 3127094
Acetamide, N-(4-(3-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)propoxy)phenyl)-
CID 55424
Urea, N-methoxy-N-methyl-N'-(4-(2-(4-methylphenyl)ethoxy)phenyl)-
CID 93385

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 3820657) is N-(4-ethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCOc1ccc(NC(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is MZDGNHGHSZFQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-2-22-17-9-7-16(8-10-17)19-18(21)20-12-11-14-5-3-4-6-15(14)13-20/h3-10H,2,11-13H2,1H3,(H,19,21).
What are the key properties of N-(4-ethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-(4-ethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 296.37 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 3820657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).