N-[[4-(dimethylamino)phenyl]methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide

C20H21N3O2 — CID 20916366

IUPACN-[[4-(dimethylamino)phenyl]methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
SMILESCN(C)c1ccc(CNC(=O)c2cc3cccc4c3n2CCO4)cc1
InChIInChI=1S/C20H21N3O2/c1-22(2)16-8-6-14(7-9-16)13-21-20(24)17-12-15-4-3-5-18-19(15)23(17)10-11-25-18/h3-9,12H,10-11,13H2,1-2H3,(H,21,24)
InChIKeyNZPFCEUQLWLQBR-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.03
Rot. Bonds4

About N-[[4-(dimethylamino)phenyl]methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide

N-[[4-(dimethylamino)phenyl]methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide (PubChem CID 20916366) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
PubChem CID20916366
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
SMILESCN(C)c1ccc(CNC(=O)c2cc3cccc4c3n2CCO4)cc1
InChIInChI=1S/C20H21N3O2/c1-22(2)16-8-6-14(7-9-16)13-21-20(24)17-12-15-4-3-5-18-19(15)23(17)10-11-25-18/h3-9,12H,10-11,13H2,1-2H3,(H,21,24)
InChIKeyNZPFCEUQLWLQBR-UHFFFAOYSA-N
XLogP3.03
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide (CID 20916366) is N-[[4-(dimethylamino)phenyl]methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide is CN(C)c1ccc(CNC(=O)c2cc3cccc4c3n2CCO4)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide?
The InChIKey is NZPFCEUQLWLQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-22(2)16-8-6-14(7-9-16)13-21-20(24)17-12-15-4-3-5-18-19(15)23(17)10-11-25-18/h3-9,12H,10-11,13H2,1-2H3,(H,21,24).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide?
N-[[4-(dimethylamino)phenyl]methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide has a molecular weight of 335.41 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide is sourced from PubChem (CID 20916366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).