2-[4-[(E)-3-[3-(methylamino)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide

C17H23N3O3 — CID 122133625

IUPAC2-[4-[(E)-3-[3-(methylamino)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
SMILESCNC1CCCN(C(=O)/C=C/c2ccc(OCC(N)=O)cc2)C1
InChIInChI=1S/C17H23N3O3/c1-19-14-3-2-10-20(11-14)17(22)9-6-13-4-7-15(8-5-13)23-12-16(18)21/h4-9,14,19H,2-3,10-12H2,1H3,(H2,18,21)/b9-6+
InChIKeyYNHQOWLILMPDKJ-RMKNXTFCSA-N
MW317.39 g/mol
LogP0.77
Rot. Bonds6

About 2-[4-[(E)-3-[3-(methylamino)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide

2-[4-[(E)-3-[3-(methylamino)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide (PubChem CID 122133625) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-[4-[(E)-3-[3-(methylamino)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-[3-(methylamino)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
PubChem CID122133625
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name2-[4-[(E)-3-[3-(methylamino)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
SMILESCNC1CCCN(C(=O)/C=C/c2ccc(OCC(N)=O)cc2)C1
InChIInChI=1S/C17H23N3O3/c1-19-14-3-2-10-20(11-14)17(22)9-6-13-4-7-15(8-5-13)23-12-16(18)21/h4-9,14,19H,2-3,10-12H2,1H3,(H2,18,21)/b9-6+
InChIKeyYNHQOWLILMPDKJ-RMKNXTFCSA-N
XLogP0.77
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 126784591
2-[4-[3-(3-aminopiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide;hydrochloride
CID 126781826
(Z)-3-(4-fluorophenyl)-1-[(3R)-3-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 129407336
2-[4-[(E)-3-oxo-3-[(2R)-2-propan-2-ylpyrrolidin-1-yl]prop-1-enyl]phenoxy]acetamide
CID 95585648
1-[3-(methylamino)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 76946195
1-(3-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 126772039
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-cyclopentylprop-2-enamide
CID 134060013
2-(4-chlorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62535016
(E)-3-(4-methoxyphenyl)-1-[(3R)-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 898049
4-[(E)-3-[(3S)-3-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 95786379
1-[(3S)-3-(methylamino)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 124575482
4-[(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enoyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 56510594

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[3-(methylamino)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide?
The IUPAC name of 2-[4-[(E)-3-[3-(methylamino)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide (CID 122133625) is 2-[4-[(E)-3-[3-(methylamino)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[(E)-3-[3-(methylamino)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[(E)-3-[3-(methylamino)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide is CNC1CCCN(C(=O)/C=C/c2ccc(OCC(N)=O)cc2)C1.
What is the InChIKey of 2-[4-[(E)-3-[3-(methylamino)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide?
The InChIKey is YNHQOWLILMPDKJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-19-14-3-2-10-20(11-14)17(22)9-6-13-4-7-15(8-5-13)23-12-16(18)21/h4-9,14,19H,2-3,10-12H2,1H3,(H2,18,21)/b9-6+.
What are the key properties of 2-[4-[(E)-3-[3-(methylamino)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide?
2-[4-[(E)-3-[3-(methylamino)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide has a molecular weight of 317.39 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-[3-(methylamino)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide is sourced from PubChem (CID 122133625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).