1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one;hydrochloride

C16H25ClN2O2 — CID 91941429

IUPAC1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one;hydrochloride
SMILESCCNCC1CCN(C(=O)C=Cc2ccc(C)o2)CC1.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-3-17-12-14-8-10-18(11-9-14)16(19)7-6-15-5-4-13(2)20-15;/h4-7,14,17H,3,8-12H2,1-2H3;1H
InChIKeyAFJNQXQQFWYICK-UHFFFAOYSA-N
MW312.84 g/mol
LogP2.87
Rot. Bonds5

About 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one;hydrochloride

1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one;hydrochloride (PubChem CID 91941429) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one;hydrochloride
PubChem CID91941429
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one;hydrochloride
SMILESCCNCC1CCN(C(=O)C=Cc2ccc(C)o2)CC1.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-3-17-12-14-8-10-18(11-9-14)16(19)7-6-15-5-4-13(2)20-15;/h4-7,14,17H,3,8-12H2,1-2H3;1H
InChIKeyAFJNQXQQFWYICK-UHFFFAOYSA-N
XLogP2.87
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid
CID 76937489
(E)-1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 874177
(E)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 7303051
(Z)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 99115950
(E)-1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 80546636
3-(5-methylfuran-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 4198718
1-(4-ethylpiperazin-4-ium-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 4746082
(E)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 43416155
ethyl 4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 31542271
(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 51144922
1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 77003919
2-[1-[3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 78980943

Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one;hydrochloride?
The IUPAC name of 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one;hydrochloride (CID 91941429) is 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one;hydrochloride?
The canonical SMILES for 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one;hydrochloride is CCNCC1CCN(C(=O)C=Cc2ccc(C)o2)CC1.Cl.
What is the InChIKey of 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one;hydrochloride?
The InChIKey is AFJNQXQQFWYICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2.ClH/c1-3-17-12-14-8-10-18(11-9-14)16(19)7-6-15-5-4-13(2)20-15;/h4-7,14,17H,3,8-12H2,1-2H3;1H.
What are the key properties of 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one;hydrochloride?
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one;hydrochloride has a molecular weight of 312.84 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 91941429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).