1-phosphanyl-4-[(Z)-2-(prop-2-enylideneamino)hex-2-enyl]piperazin-2-one

C13H22N3OP — CID 144656214

IUPAC1-phosphanyl-4-[(Z)-2-(prop-2-enylideneamino)hex-2-enyl]piperazin-2-one
SMILESC=C/C=N/C(=C\CCC)CN1CCN(P)C(=O)C1
InChIInChI=1S/C13H22N3OP/c1-3-5-6-12(14-7-4-2)10-15-8-9-16(18)13(17)11-15/h4,6-7H,2-3,5,8-11,18H2,1H3/b12-6-,14-7+
InChIKeyMKKILMVPRSDJSA-GQUDHXATSA-N
MW267.31 g/mol
LogP1.86
Rot. Bonds6

About 1-phosphanyl-4-[(Z)-2-(prop-2-enylideneamino)hex-2-enyl]piperazin-2-one

1-phosphanyl-4-[(Z)-2-(prop-2-enylideneamino)hex-2-enyl]piperazin-2-one (PubChem CID 144656214) has the molecular formula C13H22N3OP and a molecular weight of 267.31 g/mol. Its IUPAC name is 1-phosphanyl-4-[(Z)-2-(prop-2-enylideneamino)hex-2-enyl]piperazin-2-one.

Molecular Properties

Compound Name1-phosphanyl-4-[(Z)-2-(prop-2-enylideneamino)hex-2-enyl]piperazin-2-one
PubChem CID144656214
Molecular FormulaC13H22N3OP
Molecular Weight267.31 g/mol
Exact Mass267.15
IUPAC Name1-phosphanyl-4-[(Z)-2-(prop-2-enylideneamino)hex-2-enyl]piperazin-2-one
SMILESC=C/C=N/C(=C\CCC)CN1CCN(P)C(=O)C1
InChIInChI=1S/C13H22N3OP/c1-3-5-6-12(14-7-4-2)10-15-8-9-16(18)13(17)11-15/h4,6-7H,2-3,5,8-11,18H2,1H3/b12-6-,14-7+
InChIKeyMKKILMVPRSDJSA-GQUDHXATSA-N
XLogP1.86
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phosphanyl-4-[(Z)-2-(prop-2-enylideneamino)hex-2-enyl]piperazin-2-one?
The IUPAC name of 1-phosphanyl-4-[(Z)-2-(prop-2-enylideneamino)hex-2-enyl]piperazin-2-one (CID 144656214) is 1-phosphanyl-4-[(Z)-2-(prop-2-enylideneamino)hex-2-enyl]piperazin-2-one.
What is the SMILES notation for 1-phosphanyl-4-[(Z)-2-(prop-2-enylideneamino)hex-2-enyl]piperazin-2-one?
The canonical SMILES for 1-phosphanyl-4-[(Z)-2-(prop-2-enylideneamino)hex-2-enyl]piperazin-2-one is C=C/C=N/C(=C\CCC)CN1CCN(P)C(=O)C1.
What is the InChIKey of 1-phosphanyl-4-[(Z)-2-(prop-2-enylideneamino)hex-2-enyl]piperazin-2-one?
The InChIKey is MKKILMVPRSDJSA-GQUDHXATSA-N. The full InChI is InChI=1S/C13H22N3OP/c1-3-5-6-12(14-7-4-2)10-15-8-9-16(18)13(17)11-15/h4,6-7H,2-3,5,8-11,18H2,1H3/b12-6-,14-7+.
What are the key properties of 1-phosphanyl-4-[(Z)-2-(prop-2-enylideneamino)hex-2-enyl]piperazin-2-one?
1-phosphanyl-4-[(Z)-2-(prop-2-enylideneamino)hex-2-enyl]piperazin-2-one has a molecular weight of 267.31 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phosphanyl-4-[(Z)-2-(prop-2-enylideneamino)hex-2-enyl]piperazin-2-one is sourced from PubChem (CID 144656214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).