(E)-1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one

C17H23FN2O — CID 80546636

IUPAC(E)-1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESCCNCC1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1
InChIInChI=1S/C17H23FN2O/c1-2-19-13-15-9-11-20(12-10-15)17(21)8-5-14-3-6-16(18)7-4-14/h3-8,15,19H,2,9-13H2,1H3/b8-5+
InChIKeyBVUCXNVMTJVIJP-VMPITWQZSA-N
MW290.38 g/mol
LogP2.69
Rot. Bonds5

About (E)-1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one

(E)-1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 80546636) has the molecular formula C17H23FN2O and a molecular weight of 290.38 g/mol. Its IUPAC name is (E)-1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID80546636
Molecular FormulaC17H23FN2O
Molecular Weight290.38 g/mol
Exact Mass290.18
IUPAC Name(E)-1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESCCNCC1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1
InChIInChI=1S/C17H23FN2O/c1-2-19-13-15-9-11-20(12-10-15)17(21)8-5-14-3-6-16(18)7-4-14/h3-8,15,19H,2,9-13H2,1H3/b8-5+
InChIKeyBVUCXNVMTJVIJP-VMPITWQZSA-N
XLogP2.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide
CID 108932919
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone;hydrochloride
CID 119261256
ethyl [4-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108930235
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one;hydrochloride
CID 91941429
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one;hydrochloride
CID 119644081
[3-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927347
2,2,2-trifluoro-N-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide
CID 108932915
(Z)-3-(4-fluorophenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 2162232
(E)-3-(4-bromophenyl)-1-[4-[[(3-fluoro-4-methylphenyl)methylamino]methyl]piperidin-1-yl]prop-2-en-1-one
CID 122434940
(E)-1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 60958280
N-[bis(4-fluorophenyl)methyl]-2-[1-[(E)-3-(4-cyanophenyl)prop-2-enoyl]piperidin-4-yl]acetamide
CID 10051660
(E)-1-(4-aminopiperidin-1-yl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 82042424

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one (CID 80546636) is (E)-1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one is CCNCC1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1.
What is the InChIKey of (E)-1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is BVUCXNVMTJVIJP-VMPITWQZSA-N. The full InChI is InChI=1S/C17H23FN2O/c1-2-19-13-15-9-11-20(12-10-15)17(21)8-5-14-3-6-16(18)7-4-14/h3-8,15,19H,2,9-13H2,1H3/b8-5+.
What are the key properties of (E)-1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
(E)-1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 290.38 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 80546636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).