3-[3-(dimethylamino)propylamino]-5-phenylcyclohex-2-en-1-one

C17H24N2O — CID 4534458

IUPAC3-[3-(dimethylamino)propylamino]-5-phenylcyclohex-2-en-1-one
SMILESCN(C)CCCNC1=CC(=O)CC(c2ccccc2)C1
InChIInChI=1S/C17H24N2O/c1-19(2)10-6-9-18-16-11-15(12-17(20)13-16)14-7-4-3-5-8-14/h3-5,7-8,13,15,18H,6,9-12H2,1-2H3
InChIKeyWBYOFEUSSOXXSY-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.56
Rot. Bonds6

About 3-[3-(dimethylamino)propylamino]-5-phenylcyclohex-2-en-1-one

3-[3-(dimethylamino)propylamino]-5-phenylcyclohex-2-en-1-one (PubChem CID 4534458) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propylamino]-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[3-(dimethylamino)propylamino]-5-phenylcyclohex-2-en-1-one
PubChem CID4534458
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name3-[3-(dimethylamino)propylamino]-5-phenylcyclohex-2-en-1-one
SMILESCN(C)CCCNC1=CC(=O)CC(c2ccccc2)C1
InChIInChI=1S/C17H24N2O/c1-19(2)10-6-9-18-16-11-15(12-17(20)13-16)14-7-4-3-5-8-14/h3-5,7-8,13,15,18H,6,9-12H2,1-2H3
InChIKeyWBYOFEUSSOXXSY-UHFFFAOYSA-N
XLogP2.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propylamino]-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-[3-(dimethylamino)propylamino]-5-phenylcyclohex-2-en-1-one (CID 4534458) is 3-[3-(dimethylamino)propylamino]-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[3-(dimethylamino)propylamino]-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-[3-(dimethylamino)propylamino]-5-phenylcyclohex-2-en-1-one is CN(C)CCCNC1=CC(=O)CC(c2ccccc2)C1.
What is the InChIKey of 3-[3-(dimethylamino)propylamino]-5-phenylcyclohex-2-en-1-one?
The InChIKey is WBYOFEUSSOXXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-19(2)10-6-9-18-16-11-15(12-17(20)13-16)14-7-4-3-5-8-14/h3-5,7-8,13,15,18H,6,9-12H2,1-2H3.
What are the key properties of 3-[3-(dimethylamino)propylamino]-5-phenylcyclohex-2-en-1-one?
3-[3-(dimethylamino)propylamino]-5-phenylcyclohex-2-en-1-one has a molecular weight of 272.39 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propylamino]-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 4534458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).