2-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)-N-methylacetamide;hydrochloride

C21H21ClNOP — CID 173354462

IUPAC2-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)-N-methylacetamide;hydrochloride
SMILESCNC(=O)C=C1C=CC=CC1P(c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C21H20NOP.ClH/c1-22-21(23)16-17-10-8-9-15-20(17)24(18-11-4-2-5-12-18)19-13-6-3-7-14-19;/h2-16,20H,1H3,(H,22,23);1H
InChIKeyDXNKBTAEAGFTSF-UHFFFAOYSA-N
MW369.83 g/mol
LogP3.71
Rot. Bonds4

About 2-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)-N-methylacetamide;hydrochloride

2-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)-N-methylacetamide;hydrochloride (PubChem CID 173354462) has the molecular formula C21H21ClNOP and a molecular weight of 369.83 g/mol. Its IUPAC name is 2-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)-N-methylacetamide;hydrochloride.

Molecular Properties

Compound Name2-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)-N-methylacetamide;hydrochloride
PubChem CID173354462
Molecular FormulaC21H21ClNOP
Molecular Weight369.83 g/mol
Exact Mass369.10
IUPAC Name2-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)-N-methylacetamide;hydrochloride
SMILESCNC(=O)C=C1C=CC=CC1P(c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C21H20NOP.ClH/c1-22-21(23)16-17-10-8-9-15-20(17)24(18-11-4-2-5-12-18)19-13-6-3-7-14-19;/h2-16,20H,1H3,(H,22,23);1H
InChIKeyDXNKBTAEAGFTSF-UHFFFAOYSA-N
XLogP3.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)-N-methylacetamide;hydrochloride?
The IUPAC name of 2-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)-N-methylacetamide;hydrochloride (CID 173354462) is 2-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)-N-methylacetamide;hydrochloride.
What is the SMILES notation for 2-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)-N-methylacetamide;hydrochloride?
The canonical SMILES for 2-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)-N-methylacetamide;hydrochloride is CNC(=O)C=C1C=CC=CC1P(c1ccccc1)c1ccccc1.Cl.
What is the InChIKey of 2-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)-N-methylacetamide;hydrochloride?
The InChIKey is DXNKBTAEAGFTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20NOP.ClH/c1-22-21(23)16-17-10-8-9-15-20(17)24(18-11-4-2-5-12-18)19-13-6-3-7-14-19;/h2-16,20H,1H3,(H,22,23);1H.
What are the key properties of 2-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)-N-methylacetamide;hydrochloride?
2-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)-N-methylacetamide;hydrochloride has a molecular weight of 369.83 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)-N-methylacetamide;hydrochloride is sourced from PubChem (CID 173354462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).