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

C14H20N2O2 — CID 171659086

IUPACN-(propan-2-yloxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)OCNC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C14H20N2O2/c1-11(2)18-10-15-14(17)16-8-7-12-5-3-4-6-13(12)9-16/h3-6,11H,7-10H2,1-2H3,(H,15,17)
InChIKeyVVMWNKBIGIALMK-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.14
Rot. Bonds3

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

N-(propan-2-yloxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 171659086) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is N-(propan-2-yloxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(propan-2-yloxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID171659086
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC NameN-(propan-2-yloxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)OCNC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C14H20N2O2/c1-11(2)18-10-15-14(17)16-8-7-12-5-3-4-6-13(12)9-16/h3-6,11H,7-10H2,1-2H3,(H,15,17)
InChIKeyVVMWNKBIGIALMK-UHFFFAOYSA-N
XLogP2.14
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(propan-2-yloxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(propan-2-yloxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 171659086) is N-(propan-2-yloxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(propan-2-yloxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(propan-2-yloxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(C)OCNC(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-(propan-2-yloxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is VVMWNKBIGIALMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-11(2)18-10-15-14(17)16-8-7-12-5-3-4-6-13(12)9-16/h3-6,11H,7-10H2,1-2H3,(H,15,17).
What are the key properties of N-(propan-2-yloxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-(propan-2-yloxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 248.33 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(propan-2-yloxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 171659086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).