ethyl 3-cyclohexylidene-3-(2-imino-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)propanoate

C25H32N3O2P — CID 134475134

IUPACethyl 3-cyclohexylidene-3-(2-imino-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)propanoate
SMILES[H]N=P1(C(CC(=O)OCC)=C2CCCCC2)N(c2ccccc2)CCN1c1ccccc1
InChIInChI=1S/C25H32N3O2P/c1-2-30-25(29)20-24(21-12-6-3-7-13-21)31(26)27(22-14-8-4-9-15-22)18-19-28(31)23-16-10-5-11-17-23/h4-5,8-11,14-17,26H,2-3,6-7,12-13,18-20H2,1H3
InChIKeyICPDRTIVQIYLJR-UHFFFAOYSA-N
MW437.52 g/mol
LogP6.79
Rot. Bonds6

About ethyl 3-cyclohexylidene-3-(2-imino-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)propanoate

ethyl 3-cyclohexylidene-3-(2-imino-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)propanoate (PubChem CID 134475134) has the molecular formula C25H32N3O2P and a molecular weight of 437.52 g/mol. Its IUPAC name is ethyl 3-cyclohexylidene-3-(2-imino-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-cyclohexylidene-3-(2-imino-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)propanoate
PubChem CID134475134
Molecular FormulaC25H32N3O2P
Molecular Weight437.52 g/mol
Exact Mass437.22
IUPAC Nameethyl 3-cyclohexylidene-3-(2-imino-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)propanoate
SMILES[H]N=P1(C(CC(=O)OCC)=C2CCCCC2)N(c2ccccc2)CCN1c1ccccc1
InChIInChI=1S/C25H32N3O2P/c1-2-30-25(29)20-24(21-12-6-3-7-13-21)31(26)27(22-14-8-4-9-15-22)18-19-28(31)23-16-10-5-11-17-23/h4-5,8-11,14-17,26H,2-3,6-7,12-13,18-20H2,1H3
InChIKeyICPDRTIVQIYLJR-UHFFFAOYSA-N
XLogP6.79
TPSA56.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-cyclohexylidene-3-(2-imino-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)propanoate with MolForge

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Related Compounds

ethyl (Z)-3-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidin-2-yl)pent-3-enoate
CID 134475546
ethyl (E)-3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)but-2-enoate
CID 134471325
3-(2-imino-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)-N-methoxy-N-methylbut-3-enamide
CID 134471311
ethyl 3-methyl-4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)pent-4-enoate
CID 134471199
ethyl 2-(4-phenylpiperazin-1-yl)acetate
CID 3044259
ethyl (Z)-3-chloro-5-phenylpent-3-enoate
CID 101341488
ethyl 1-[1-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)ethyl]cyclopropane-1-carboxylate
CID 134471331
sodium;1-O-ethyl 3-O-phenyl propanedioate;hydride
CID 175262999
ethyl 2-(1-oxo-1-phenyl-1λ5-phospholan-2-yl)acetate
CID 68526810
ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate
CID 60636216
ethyl 3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxylate
CID 10376695
CID 6332799
CID 6332799

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclohexylidene-3-(2-imino-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)propanoate?
The IUPAC name of ethyl 3-cyclohexylidene-3-(2-imino-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)propanoate (CID 134475134) is ethyl 3-cyclohexylidene-3-(2-imino-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)propanoate.
What is the SMILES notation for ethyl 3-cyclohexylidene-3-(2-imino-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)propanoate?
The canonical SMILES for ethyl 3-cyclohexylidene-3-(2-imino-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)propanoate is [H]N=P1(C(CC(=O)OCC)=C2CCCCC2)N(c2ccccc2)CCN1c1ccccc1.
What is the InChIKey of ethyl 3-cyclohexylidene-3-(2-imino-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)propanoate?
The InChIKey is ICPDRTIVQIYLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N3O2P/c1-2-30-25(29)20-24(21-12-6-3-7-13-21)31(26)27(22-14-8-4-9-15-22)18-19-28(31)23-16-10-5-11-17-23/h4-5,8-11,14-17,26H,2-3,6-7,12-13,18-20H2,1H3.
What are the key properties of ethyl 3-cyclohexylidene-3-(2-imino-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)propanoate?
ethyl 3-cyclohexylidene-3-(2-imino-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)propanoate has a molecular weight of 437.52 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclohexylidene-3-(2-imino-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)propanoate is sourced from PubChem (CID 134475134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).