1,5-diamino-1,6-diphenylhex-4-en-3-one

C18H20N2O — CID 154481985

IUPAC1,5-diamino-1,6-diphenylhex-4-en-3-one
SMILESNC(=CC(=O)CC(N)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H20N2O/c19-16(11-14-7-3-1-4-8-14)12-17(21)13-18(20)15-9-5-2-6-10-15/h1-10,12,18H,11,13,19-20H2
InChIKeyHTPKFJWXVSLADX-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.73
Rot. Bonds6

About 1,5-diamino-1,6-diphenylhex-4-en-3-one

1,5-diamino-1,6-diphenylhex-4-en-3-one (PubChem CID 154481985) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 1,5-diamino-1,6-diphenylhex-4-en-3-one.

Molecular Properties

Compound Name1,5-diamino-1,6-diphenylhex-4-en-3-one
PubChem CID154481985
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name1,5-diamino-1,6-diphenylhex-4-en-3-one
SMILESNC(=CC(=O)CC(N)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H20N2O/c19-16(11-14-7-3-1-4-8-14)12-17(21)13-18(20)15-9-5-2-6-10-15/h1-10,12,18H,11,13,19-20H2
InChIKeyHTPKFJWXVSLADX-UHFFFAOYSA-N
XLogP2.73
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-diamino-1,6-diphenylhex-4-en-3-one?
The IUPAC name of 1,5-diamino-1,6-diphenylhex-4-en-3-one (CID 154481985) is 1,5-diamino-1,6-diphenylhex-4-en-3-one.
What is the SMILES notation for 1,5-diamino-1,6-diphenylhex-4-en-3-one?
The canonical SMILES for 1,5-diamino-1,6-diphenylhex-4-en-3-one is NC(=CC(=O)CC(N)c1ccccc1)Cc1ccccc1.
What is the InChIKey of 1,5-diamino-1,6-diphenylhex-4-en-3-one?
The InChIKey is HTPKFJWXVSLADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c19-16(11-14-7-3-1-4-8-14)12-17(21)13-18(20)15-9-5-2-6-10-15/h1-10,12,18H,11,13,19-20H2.
What are the key properties of 1,5-diamino-1,6-diphenylhex-4-en-3-one?
1,5-diamino-1,6-diphenylhex-4-en-3-one has a molecular weight of 280.37 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diamino-1,6-diphenylhex-4-en-3-one is sourced from PubChem (CID 154481985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).