N-[4-[2-[(2S,3R)-2-(hydroxymethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide

C18H24N2O3 — CID 166420226

IUPACN-[4-[2-[(2S,3R)-2-(hydroxymethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CC(=O)N2CCC[C@@H](C)[C@H]2CO)cc1
InChIInChI=1S/C18H24N2O3/c1-3-17(22)19-15-8-6-14(7-9-15)11-18(23)20-10-4-5-13(2)16(20)12-21/h3,6-9,13,16,21H,1,4-5,10-12H2,2H3,(H,19,22)/t13-,16-/m1/s1
InChIKeyJCZTXCRBROKBAA-CZUORRHYSA-N
MW316.40 g/mol
LogP1.97
Rot. Bonds5

About N-[4-[2-[(2S,3R)-2-(hydroxymethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide

N-[4-[2-[(2S,3R)-2-(hydroxymethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide (PubChem CID 166420226) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is N-[4-[2-[(2S,3R)-2-(hydroxymethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-[(2S,3R)-2-(hydroxymethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide
PubChem CID166420226
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC NameN-[4-[2-[(2S,3R)-2-(hydroxymethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CC(=O)N2CCC[C@@H](C)[C@H]2CO)cc1
InChIInChI=1S/C18H24N2O3/c1-3-17(22)19-15-8-6-14(7-9-15)11-18(23)20-10-4-5-13(2)16(20)12-21/h3,6-9,13,16,21H,1,4-5,10-12H2,2H3,(H,19,22)/t13-,16-/m1/s1
InChIKeyJCZTXCRBROKBAA-CZUORRHYSA-N
XLogP1.97
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-fluorophenyl)-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]-4-oxobut-2-enamide
CID 110009870
N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]prop-2-enamide
CID 166406056
N-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]phenyl]acetamide
CID 24537530
methyl 2-[4-(prop-2-enoylamino)phenyl]acetate
CID 14209754
N-[4-[2-oxo-2-(3-propan-2-yl-2-azaspiro[3.4]oct-6-en-2-yl)ethyl]phenyl]prop-2-enamide
CID 166420266
N-[4-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421188
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 102738389
(2S,3R)-N-(4-cyclopentyloxyphenyl)-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide
CID 99828953
(2R)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 53326825
(2S)-1-acetyl-N-[4-[2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 90752777
N-(4-acetamido-3-methoxyphenyl)-2-(hydroxymethyl)-3-methylpiperidine-1-carboxamide
CID 75392629
N-[6-(dimethylamino)-3-pyridinyl]-2-(hydroxymethyl)-3-methylpiperidine-1-carboxamide
CID 71907067

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(2S,3R)-2-(hydroxymethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[2-[(2S,3R)-2-(hydroxymethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide (CID 166420226) is N-[4-[2-[(2S,3R)-2-(hydroxymethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[2-[(2S,3R)-2-(hydroxymethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[2-[(2S,3R)-2-(hydroxymethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(CC(=O)N2CCC[C@@H](C)[C@H]2CO)cc1.
What is the InChIKey of N-[4-[2-[(2S,3R)-2-(hydroxymethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide?
The InChIKey is JCZTXCRBROKBAA-CZUORRHYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-3-17(22)19-15-8-6-14(7-9-15)11-18(23)20-10-4-5-13(2)16(20)12-21/h3,6-9,13,16,21H,1,4-5,10-12H2,2H3,(H,19,22)/t13-,16-/m1/s1.
What are the key properties of N-[4-[2-[(2S,3R)-2-(hydroxymethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide?
N-[4-[2-[(2S,3R)-2-(hydroxymethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide has a molecular weight of 316.40 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(2S,3R)-2-(hydroxymethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166420226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).