[5-[(dimethylamino)methyl]furan-2-yl]-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone

C17H26N2O3 — CID 72870589

IUPAC[5-[(dimethylamino)methyl]furan-2-yl]-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone
SMILESC=CCC1(CO)CCCN(C(=O)c2ccc(CN(C)C)o2)C1
InChIInChI=1S/C17H26N2O3/c1-4-8-17(13-20)9-5-10-19(12-17)16(21)15-7-6-14(22-15)11-18(2)3/h4,6-7,20H,1,5,8-13H2,2-3H3
InChIKeyFNCYFRKMEQAKQT-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.13
Rot. Bonds6

About [5-[(dimethylamino)methyl]furan-2-yl]-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone

[5-[(dimethylamino)methyl]furan-2-yl]-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone (PubChem CID 72870589) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is [5-[(dimethylamino)methyl]furan-2-yl]-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(dimethylamino)methyl]furan-2-yl]-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone
PubChem CID72870589
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name[5-[(dimethylamino)methyl]furan-2-yl]-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone
SMILESC=CCC1(CO)CCCN(C(=O)c2ccc(CN(C)C)o2)C1
InChIInChI=1S/C17H26N2O3/c1-4-8-17(13-20)9-5-10-19(12-17)16(21)15-7-6-14(22-15)11-18(2)3/h4,6-7,20H,1,5,8-13H2,2-3H3
InChIKeyFNCYFRKMEQAKQT-UHFFFAOYSA-N
XLogP2.13
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[(dimethylamino)methyl]furan-2-yl]-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone?
The IUPAC name of [5-[(dimethylamino)methyl]furan-2-yl]-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone (CID 72870589) is [5-[(dimethylamino)methyl]furan-2-yl]-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone.
What is the SMILES notation for [5-[(dimethylamino)methyl]furan-2-yl]-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone?
The canonical SMILES for [5-[(dimethylamino)methyl]furan-2-yl]-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone is C=CCC1(CO)CCCN(C(=O)c2ccc(CN(C)C)o2)C1.
What is the InChIKey of [5-[(dimethylamino)methyl]furan-2-yl]-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone?
The InChIKey is FNCYFRKMEQAKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-4-8-17(13-20)9-5-10-19(12-17)16(21)15-7-6-14(22-15)11-18(2)3/h4,6-7,20H,1,5,8-13H2,2-3H3.
What are the key properties of [5-[(dimethylamino)methyl]furan-2-yl]-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone?
[5-[(dimethylamino)methyl]furan-2-yl]-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone has a molecular weight of 306.41 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(dimethylamino)methyl]furan-2-yl]-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone is sourced from PubChem (CID 72870589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).