N-ethyl-4-isocyanato-N-naphthalen-1-ylbenzamide

C20H16N2O2 — CID 169354457

IUPACN-ethyl-4-isocyanato-N-naphthalen-1-ylbenzamide
SMILESCCN(C(=O)c1ccc(N=C=O)cc1)c1cccc2ccccc12
InChIInChI=1S/C20H16N2O2/c1-2-22(19-9-5-7-15-6-3-4-8-18(15)19)20(24)16-10-12-17(13-11-16)21-14-23/h3-13H,2H2,1H3
InChIKeyXOXSRVBSIZGMIO-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.47
Rot. Bonds4

About N-ethyl-4-isocyanato-N-naphthalen-1-ylbenzamide

N-ethyl-4-isocyanato-N-naphthalen-1-ylbenzamide (PubChem CID 169354457) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is N-ethyl-4-isocyanato-N-naphthalen-1-ylbenzamide.

Molecular Properties

Compound NameN-ethyl-4-isocyanato-N-naphthalen-1-ylbenzamide
PubChem CID169354457
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC NameN-ethyl-4-isocyanato-N-naphthalen-1-ylbenzamide
SMILESCCN(C(=O)c1ccc(N=C=O)cc1)c1cccc2ccccc12
InChIInChI=1S/C20H16N2O2/c1-2-22(19-9-5-7-15-6-3-4-8-18(15)19)20(24)16-10-12-17(13-11-16)21-14-23/h3-13H,2H2,1H3
InChIKeyXOXSRVBSIZGMIO-UHFFFAOYSA-N
XLogP4.47
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-isocyanato-N-naphthalen-1-ylbenzamide?
The IUPAC name of N-ethyl-4-isocyanato-N-naphthalen-1-ylbenzamide (CID 169354457) is N-ethyl-4-isocyanato-N-naphthalen-1-ylbenzamide.
What is the SMILES notation for N-ethyl-4-isocyanato-N-naphthalen-1-ylbenzamide?
The canonical SMILES for N-ethyl-4-isocyanato-N-naphthalen-1-ylbenzamide is CCN(C(=O)c1ccc(N=C=O)cc1)c1cccc2ccccc12.
What is the InChIKey of N-ethyl-4-isocyanato-N-naphthalen-1-ylbenzamide?
The InChIKey is XOXSRVBSIZGMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2/c1-2-22(19-9-5-7-15-6-3-4-8-18(15)19)20(24)16-10-12-17(13-11-16)21-14-23/h3-13H,2H2,1H3.
What are the key properties of N-ethyl-4-isocyanato-N-naphthalen-1-ylbenzamide?
N-ethyl-4-isocyanato-N-naphthalen-1-ylbenzamide has a molecular weight of 316.36 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-isocyanato-N-naphthalen-1-ylbenzamide is sourced from PubChem (CID 169354457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).