N,N-dimethyl-N'-(3-oxo-2-phenylinden-1-yl)methanimidamide

C18H16N2O — CID 2805293

IUPACN,N-dimethyl-N'-(3-oxo-2-phenylinden-1-yl)methanimidamide
SMILESCN(C)/C=N/C1=C(c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C18H16N2O/c1-20(2)12-19-17-14-10-6-7-11-15(14)18(21)16(17)13-8-4-3-5-9-13/h3-12H,1-2H3/b19-12+
InChIKeyMVUPAJKHBCPBAV-XDHOZWIPSA-N
MW276.34 g/mol
LogP3.34
Rot. Bonds3

About N,N-dimethyl-N'-(3-oxo-2-phenylinden-1-yl)methanimidamide

N,N-dimethyl-N'-(3-oxo-2-phenylinden-1-yl)methanimidamide (PubChem CID 2805293) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is N,N-dimethyl-N'-(3-oxo-2-phenylinden-1-yl)methanimidamide.

Molecular Properties

Compound NameN,N-dimethyl-N'-(3-oxo-2-phenylinden-1-yl)methanimidamide
PubChem CID2805293
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC NameN,N-dimethyl-N'-(3-oxo-2-phenylinden-1-yl)methanimidamide
SMILESCN(C)/C=N/C1=C(c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C18H16N2O/c1-20(2)12-19-17-14-10-6-7-11-15(14)18(21)16(17)13-8-4-3-5-9-13/h3-12H,1-2H3/b19-12+
InChIKeyMVUPAJKHBCPBAV-XDHOZWIPSA-N
XLogP3.34
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_ene_one_B(1)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-(3-oxo-2-phenylinden-1-yl)methanimidamide?
The IUPAC name of N,N-dimethyl-N'-(3-oxo-2-phenylinden-1-yl)methanimidamide (CID 2805293) is N,N-dimethyl-N'-(3-oxo-2-phenylinden-1-yl)methanimidamide.
What is the SMILES notation for N,N-dimethyl-N'-(3-oxo-2-phenylinden-1-yl)methanimidamide?
The canonical SMILES for N,N-dimethyl-N'-(3-oxo-2-phenylinden-1-yl)methanimidamide is CN(C)/C=N/C1=C(c2ccccc2)C(=O)c2ccccc21.
What is the InChIKey of N,N-dimethyl-N'-(3-oxo-2-phenylinden-1-yl)methanimidamide?
The InChIKey is MVUPAJKHBCPBAV-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H16N2O/c1-20(2)12-19-17-14-10-6-7-11-15(14)18(21)16(17)13-8-4-3-5-9-13/h3-12H,1-2H3/b19-12+.
What are the key properties of N,N-dimethyl-N'-(3-oxo-2-phenylinden-1-yl)methanimidamide?
N,N-dimethyl-N'-(3-oxo-2-phenylinden-1-yl)methanimidamide has a molecular weight of 276.34 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-(3-oxo-2-phenylinden-1-yl)methanimidamide is sourced from PubChem (CID 2805293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).