N-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclohexen-1-yl]-(diethylamino)phosphinothioyl]-N-ethylethanamine

C25H40N3OPS — CID 2331468

IUPACN-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclohexen-1-yl]-(diethylamino)phosphinothioyl]-N-ethylethanamine
SMILESCCN(CC)P(=S)(C1=C(N2CCOCC2)/C(=C/c2ccccc2)CCC1)N(CC)CC
InChIInChI=1S/C25H40N3OPS/c1-5-27(6-2)30(31,28(7-3)8-4)24-16-12-15-23(21-22-13-10-9-11-14-22)25(24)26-17-19-29-20-18-26/h9-11,13-14,21H,5-8,12,15-20H2,1-4H3/b23-21+
InChIKeyIMWMWMVOSKTBEK-XTQSDGFTSA-N
MW461.66 g/mol
LogP5.79
Rot. Bonds9

About N-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclohexen-1-yl]-(diethylamino)phosphinothioyl]-N-ethylethanamine

N-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclohexen-1-yl]-(diethylamino)phosphinothioyl]-N-ethylethanamine (PubChem CID 2331468) has the molecular formula C25H40N3OPS and a molecular weight of 461.66 g/mol. Its IUPAC name is N-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclohexen-1-yl]-(diethylamino)phosphinothioyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclohexen-1-yl]-(diethylamino)phosphinothioyl]-N-ethylethanamine
PubChem CID2331468
Molecular FormulaC25H40N3OPS
Molecular Weight461.66 g/mol
Exact Mass461.26
IUPAC NameN-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclohexen-1-yl]-(diethylamino)phosphinothioyl]-N-ethylethanamine
SMILESCCN(CC)P(=S)(C1=C(N2CCOCC2)/C(=C/c2ccccc2)CCC1)N(CC)CC
InChIInChI=1S/C25H40N3OPS/c1-5-27(6-2)30(31,28(7-3)8-4)24-16-12-15-23(21-22-13-10-9-11-14-22)25(24)26-17-19-29-20-18-26/h9-11,13-14,21H,5-8,12,15-20H2,1-4H3/b23-21+
InChIKeyIMWMWMVOSKTBEK-XTQSDGFTSA-N
XLogP5.79
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.66
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclohexen-1-yl]-(diethylamino)phosphinothioyl]-N-ethylethanamine?
The IUPAC name of N-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclohexen-1-yl]-(diethylamino)phosphinothioyl]-N-ethylethanamine (CID 2331468) is N-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclohexen-1-yl]-(diethylamino)phosphinothioyl]-N-ethylethanamine.
What is the SMILES notation for N-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclohexen-1-yl]-(diethylamino)phosphinothioyl]-N-ethylethanamine?
The canonical SMILES for N-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclohexen-1-yl]-(diethylamino)phosphinothioyl]-N-ethylethanamine is CCN(CC)P(=S)(C1=C(N2CCOCC2)/C(=C/c2ccccc2)CCC1)N(CC)CC.
What is the InChIKey of N-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclohexen-1-yl]-(diethylamino)phosphinothioyl]-N-ethylethanamine?
The InChIKey is IMWMWMVOSKTBEK-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H40N3OPS/c1-5-27(6-2)30(31,28(7-3)8-4)24-16-12-15-23(21-22-13-10-9-11-14-22)25(24)26-17-19-29-20-18-26/h9-11,13-14,21H,5-8,12,15-20H2,1-4H3/b23-21+.
What are the key properties of N-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclohexen-1-yl]-(diethylamino)phosphinothioyl]-N-ethylethanamine?
N-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclohexen-1-yl]-(diethylamino)phosphinothioyl]-N-ethylethanamine has a molecular weight of 461.66 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclohexen-1-yl]-(diethylamino)phosphinothioyl]-N-ethylethanamine is sourced from PubChem (CID 2331468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).