(3Z)-3-(cyclohexylamino)-4-piperazin-1-ylhexa-3,5-dien-2-one

C16H27N3O — CID 89243332

IUPAC(3Z)-3-(cyclohexylamino)-4-piperazin-1-ylhexa-3,5-dien-2-one
SMILESC=C/C(=C(/NC1CCCCC1)C(C)=O)N1CCNCC1
InChIInChI=1S/C16H27N3O/c1-3-15(19-11-9-17-10-12-19)16(13(2)20)18-14-7-5-4-6-8-14/h3,14,17-18H,1,4-12H2,2H3/b16-15-
InChIKeyORQZPYSCEWICOF-NXVVXOECSA-N
MW277.41 g/mol
LogP1.80
Rot. Bonds5

About (3Z)-3-(cyclohexylamino)-4-piperazin-1-ylhexa-3,5-dien-2-one

(3Z)-3-(cyclohexylamino)-4-piperazin-1-ylhexa-3,5-dien-2-one (PubChem CID 89243332) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is (3Z)-3-(cyclohexylamino)-4-piperazin-1-ylhexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3Z)-3-(cyclohexylamino)-4-piperazin-1-ylhexa-3,5-dien-2-one
PubChem CID89243332
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name(3Z)-3-(cyclohexylamino)-4-piperazin-1-ylhexa-3,5-dien-2-one
SMILESC=C/C(=C(/NC1CCCCC1)C(C)=O)N1CCNCC1
InChIInChI=1S/C16H27N3O/c1-3-15(19-11-9-17-10-12-19)16(13(2)20)18-14-7-5-4-6-8-14/h3,14,17-18H,1,4-12H2,2H3/b16-15-
InChIKeyORQZPYSCEWICOF-NXVVXOECSA-N
XLogP1.80
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(cyclohexylamino)-4-piperazin-1-ylhexa-3,5-dien-2-one?
The IUPAC name of (3Z)-3-(cyclohexylamino)-4-piperazin-1-ylhexa-3,5-dien-2-one (CID 89243332) is (3Z)-3-(cyclohexylamino)-4-piperazin-1-ylhexa-3,5-dien-2-one.
What is the SMILES notation for (3Z)-3-(cyclohexylamino)-4-piperazin-1-ylhexa-3,5-dien-2-one?
The canonical SMILES for (3Z)-3-(cyclohexylamino)-4-piperazin-1-ylhexa-3,5-dien-2-one is C=C/C(=C(/NC1CCCCC1)C(C)=O)N1CCNCC1.
What is the InChIKey of (3Z)-3-(cyclohexylamino)-4-piperazin-1-ylhexa-3,5-dien-2-one?
The InChIKey is ORQZPYSCEWICOF-NXVVXOECSA-N. The full InChI is InChI=1S/C16H27N3O/c1-3-15(19-11-9-17-10-12-19)16(13(2)20)18-14-7-5-4-6-8-14/h3,14,17-18H,1,4-12H2,2H3/b16-15-.
What are the key properties of (3Z)-3-(cyclohexylamino)-4-piperazin-1-ylhexa-3,5-dien-2-one?
(3Z)-3-(cyclohexylamino)-4-piperazin-1-ylhexa-3,5-dien-2-one has a molecular weight of 277.41 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(cyclohexylamino)-4-piperazin-1-ylhexa-3,5-dien-2-one is sourced from PubChem (CID 89243332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).