[3-(N-ethoxycarbonylanilino)-3-oxo-2-(tributylphosphaniumylmethyl)prop-1-enylidene]azanide

C25H39N2O3P — CID 85383791

IUPAC[3-(N-ethoxycarbonylanilino)-3-oxo-2-(tributylphosphaniumylmethyl)prop-1-enylidene]azanide
SMILESCCCC[P+](CCCC)(CCCC)CC(=C=[N-])C(=O)N(C(=O)OCC)c1ccccc1
InChIInChI=1S/C25H39N2O3P/c1-5-9-17-31(18-10-6-2,19-11-7-3)21-22(20-26)24(28)27(25(29)30-8-4)23-15-13-12-14-16-23/h12-16H,5-11,17-19,21H2,1-4H3
InChIKeyVAQSSGDNTMGPQM-UHFFFAOYSA-N
MW446.57 g/mol
LogP6.76
Rot. Bonds14

About [3-(N-ethoxycarbonylanilino)-3-oxo-2-(tributylphosphaniumylmethyl)prop-1-enylidene]azanide

[3-(N-ethoxycarbonylanilino)-3-oxo-2-(tributylphosphaniumylmethyl)prop-1-enylidene]azanide (PubChem CID 85383791) has the molecular formula C25H39N2O3P and a molecular weight of 446.57 g/mol. Its IUPAC name is [3-(N-ethoxycarbonylanilino)-3-oxo-2-(tributylphosphaniumylmethyl)prop-1-enylidene]azanide.

Molecular Properties

Compound Name[3-(N-ethoxycarbonylanilino)-3-oxo-2-(tributylphosphaniumylmethyl)prop-1-enylidene]azanide
PubChem CID85383791
Molecular FormulaC25H39N2O3P
Molecular Weight446.57 g/mol
Exact Mass446.27
IUPAC Name[3-(N-ethoxycarbonylanilino)-3-oxo-2-(tributylphosphaniumylmethyl)prop-1-enylidene]azanide
SMILESCCCC[P+](CCCC)(CCCC)CC(=C=[N-])C(=O)N(C(=O)OCC)c1ccccc1
InChIInChI=1S/C25H39N2O3P/c1-5-9-17-31(18-10-6-2,19-11-7-3)21-22(20-26)24(28)27(25(29)30-8-4)23-15-13-12-14-16-23/h12-16H,5-11,17-19,21H2,1-4H3
InChIKeyVAQSSGDNTMGPQM-UHFFFAOYSA-N
XLogP6.76
TPSA68.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[3-ethoxy-3-oxo-2-(tripropylphosphaniumylmethyl)prop-1-enylidene]azanide
CID 85386221
ethyl N-(2-aminoacetyl)-N-phenylcarbamate
CID 174322881
ethyl N-carbonochloridoyl-N-phenylcarbamate
CID 54098046
ethyl 3-(N-ethoxycarbonylanilino)-2-methylbutanoate
CID 134521705
ethyl N-(6-methylheptyl)-N-phenylcarbamate
CID 163979854
diethyl 2-[2-(N-butylanilino)-2-oxoethyl]propanedioate
CID 135072362
ethyl N,N-diphenylcarbamate;isocyanic acid
CID 87547778
2-(1-ethoxy-1-oxoheptan-3-yl)benzoic acid
CID 154081112
diethyl 2-(N-hydroxyanilino)butanedioate
CID 11000477
diethyl (2S)-2-(N-hydroxyanilino)butanedioate
CID 15287767
ethyl 3-(2-phenylethyl)heptanoate
CID 102077330
ethyl 3-(N-acetylanilino)-2-ethylbut-3-enoate
CID 23266691

Frequently Asked Questions

What is the IUPAC name of [3-(N-ethoxycarbonylanilino)-3-oxo-2-(tributylphosphaniumylmethyl)prop-1-enylidene]azanide?
The IUPAC name of [3-(N-ethoxycarbonylanilino)-3-oxo-2-(tributylphosphaniumylmethyl)prop-1-enylidene]azanide (CID 85383791) is [3-(N-ethoxycarbonylanilino)-3-oxo-2-(tributylphosphaniumylmethyl)prop-1-enylidene]azanide.
What is the SMILES notation for [3-(N-ethoxycarbonylanilino)-3-oxo-2-(tributylphosphaniumylmethyl)prop-1-enylidene]azanide?
The canonical SMILES for [3-(N-ethoxycarbonylanilino)-3-oxo-2-(tributylphosphaniumylmethyl)prop-1-enylidene]azanide is CCCC[P+](CCCC)(CCCC)CC(=C=[N-])C(=O)N(C(=O)OCC)c1ccccc1.
What is the InChIKey of [3-(N-ethoxycarbonylanilino)-3-oxo-2-(tributylphosphaniumylmethyl)prop-1-enylidene]azanide?
The InChIKey is VAQSSGDNTMGPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N2O3P/c1-5-9-17-31(18-10-6-2,19-11-7-3)21-22(20-26)24(28)27(25(29)30-8-4)23-15-13-12-14-16-23/h12-16H,5-11,17-19,21H2,1-4H3.
What are the key properties of [3-(N-ethoxycarbonylanilino)-3-oxo-2-(tributylphosphaniumylmethyl)prop-1-enylidene]azanide?
[3-(N-ethoxycarbonylanilino)-3-oxo-2-(tributylphosphaniumylmethyl)prop-1-enylidene]azanide has a molecular weight of 446.57 g/mol, XLogP of 6.76, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(N-ethoxycarbonylanilino)-3-oxo-2-(tributylphosphaniumylmethyl)prop-1-enylidene]azanide is sourced from PubChem (CID 85383791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).