(1-ethylpiperidin-4-yl)-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone

C17H30N2O2 — CID 97148086

IUPAC(1-ethylpiperidin-4-yl)-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone
SMILESC=CC[C@]1(CO)CCCN(C(=O)C2CCN(CC)CC2)C1
InChIInChI=1S/C17H30N2O2/c1-3-8-17(14-20)9-5-10-19(13-17)16(21)15-6-11-18(4-2)12-7-15/h3,15,20H,1,4-14H2,2H3/t17-/m0/s1
InChIKeyNDXVSIGUBHJUQX-KRWDZBQOSA-N
MW294.44 g/mol
LogP1.90
Rot. Bonds5

About (1-ethylpiperidin-4-yl)-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone

(1-ethylpiperidin-4-yl)-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone (PubChem CID 97148086) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is (1-ethylpiperidin-4-yl)-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-ethylpiperidin-4-yl)-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone
PubChem CID97148086
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name(1-ethylpiperidin-4-yl)-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone
SMILESC=CC[C@]1(CO)CCCN(C(=O)C2CCN(CC)CC2)C1
InChIInChI=1S/C17H30N2O2/c1-3-8-17(14-20)9-5-10-19(13-17)16(21)15-6-11-18(4-2)12-7-15/h3,15,20H,1,4-14H2,2H3/t17-/m0/s1
InChIKeyNDXVSIGUBHJUQX-KRWDZBQOSA-N
XLogP1.90
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-4-pyrrolidin-1-ylbutan-1-one
CID 97150902
1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 97131941
(3S)-1-[1-(2-methoxyethyl)piperidine-4-carbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97132044
cyclopropyl-[(3R)-3-(hydroxymethyl)-3-methylpiperidin-1-yl]methanone
CID 145231630
[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1-morpholin-4-ylcyclohexyl)methanone
CID 72876696
[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 97151644
ethane;1-[1-(1-ethylpiperidine-4-carbonyl)-4-fluoropiperidin-4-yl]ethanone
CID 168882699
N-cyclohexyl-2-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]acetamide
CID 72871248
2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]ethanone
CID 86283835
[5-[(dimethylamino)methyl]furan-2-yl]-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone
CID 72870589
(5-chloro-3-pyridinyl)-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone
CID 97152590
[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 72908400

Frequently Asked Questions

What is the IUPAC name of (1-ethylpiperidin-4-yl)-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone?
The IUPAC name of (1-ethylpiperidin-4-yl)-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone (CID 97148086) is (1-ethylpiperidin-4-yl)-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone.
What is the SMILES notation for (1-ethylpiperidin-4-yl)-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone?
The canonical SMILES for (1-ethylpiperidin-4-yl)-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone is C=CC[C@]1(CO)CCCN(C(=O)C2CCN(CC)CC2)C1.
What is the InChIKey of (1-ethylpiperidin-4-yl)-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone?
The InChIKey is NDXVSIGUBHJUQX-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-3-8-17(14-20)9-5-10-19(13-17)16(21)15-6-11-18(4-2)12-7-15/h3,15,20H,1,4-14H2,2H3/t17-/m0/s1.
What are the key properties of (1-ethylpiperidin-4-yl)-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone?
(1-ethylpiperidin-4-yl)-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone has a molecular weight of 294.44 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpiperidin-4-yl)-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone is sourced from PubChem (CID 97148086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).