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

C18H26N2O2 — CID 3242007

IUPAC3-[3-(dimethylamino)propylamino]-5-(3-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1cccc(C2CC(=O)C=C(NCCCN(C)C)C2)c1
InChIInChI=1S/C18H26N2O2/c1-20(2)9-5-8-19-16-10-15(11-17(21)13-16)14-6-4-7-18(12-14)22-3/h4,6-7,12-13,15,19H,5,8-11H2,1-3H3
InChIKeyHCAJVWAJRMSAJN-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.57
Rot. Bonds7

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

3-[3-(dimethylamino)propylamino]-5-(3-methoxyphenyl)cyclohex-2-en-1-one (PubChem CID 3242007) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propylamino]-5-(3-methoxyphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[3-(dimethylamino)propylamino]-5-(3-methoxyphenyl)cyclohex-2-en-1-one
PubChem CID3242007
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name3-[3-(dimethylamino)propylamino]-5-(3-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1cccc(C2CC(=O)C=C(NCCCN(C)C)C2)c1
InChIInChI=1S/C18H26N2O2/c1-20(2)9-5-8-19-16-10-15(11-17(21)13-16)14-6-4-7-18(12-14)22-3/h4,6-7,12-13,15,19H,5,8-11H2,1-3H3
InChIKeyHCAJVWAJRMSAJN-UHFFFAOYSA-N
XLogP2.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-methoxyphenyl)cyclohex-2-en-1-one?
The IUPAC name of 3-[3-(dimethylamino)propylamino]-5-(3-methoxyphenyl)cyclohex-2-en-1-one (CID 3242007) is 3-[3-(dimethylamino)propylamino]-5-(3-methoxyphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-[3-(dimethylamino)propylamino]-5-(3-methoxyphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-[3-(dimethylamino)propylamino]-5-(3-methoxyphenyl)cyclohex-2-en-1-one is COc1cccc(C2CC(=O)C=C(NCCCN(C)C)C2)c1.
What is the InChIKey of 3-[3-(dimethylamino)propylamino]-5-(3-methoxyphenyl)cyclohex-2-en-1-one?
The InChIKey is HCAJVWAJRMSAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-20(2)9-5-8-19-16-10-15(11-17(21)13-16)14-6-4-7-18(12-14)22-3/h4,6-7,12-13,15,19H,5,8-11H2,1-3H3.
What are the key properties of 3-[3-(dimethylamino)propylamino]-5-(3-methoxyphenyl)cyclohex-2-en-1-one?
3-[3-(dimethylamino)propylamino]-5-(3-methoxyphenyl)cyclohex-2-en-1-one has a molecular weight of 302.42 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propylamino]-5-(3-methoxyphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 3242007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).