N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-[(2S)-4-prop-2-enoylmorpholin-2-yl]acetamide

C17H20ClFN2O3 — CID 172888379

IUPACN-[2-(2-chloro-6-fluorophenyl)ethyl]-2-[(2S)-4-prop-2-enoylmorpholin-2-yl]acetamide
SMILESC=CC(=O)N1CCO[C@@H](CC(=O)NCCc2c(F)cccc2Cl)C1
InChIInChI=1S/C17H20ClFN2O3/c1-2-17(23)21-8-9-24-12(11-21)10-16(22)20-7-6-13-14(18)4-3-5-15(13)19/h2-5,12H,1,6-11H2,(H,20,22)/t12-/m0/s1
InChIKeyPRWKOHJNWZXRLX-LBPRGKRZSA-N
MW354.81 g/mol
LogP1.94
Rot. Bonds6

About N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-[(2S)-4-prop-2-enoylmorpholin-2-yl]acetamide

N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-[(2S)-4-prop-2-enoylmorpholin-2-yl]acetamide (PubChem CID 172888379) has the molecular formula C17H20ClFN2O3 and a molecular weight of 354.81 g/mol. Its IUPAC name is N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-[(2S)-4-prop-2-enoylmorpholin-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(2-chloro-6-fluorophenyl)ethyl]-2-[(2S)-4-prop-2-enoylmorpholin-2-yl]acetamide
PubChem CID172888379
Molecular FormulaC17H20ClFN2O3
Molecular Weight354.81 g/mol
Exact Mass354.11
IUPAC NameN-[2-(2-chloro-6-fluorophenyl)ethyl]-2-[(2S)-4-prop-2-enoylmorpholin-2-yl]acetamide
SMILESC=CC(=O)N1CCO[C@@H](CC(=O)NCCc2c(F)cccc2Cl)C1
InChIInChI=1S/C17H20ClFN2O3/c1-2-17(23)21-8-9-24-12(11-21)10-16(22)20-7-6-13-14(18)4-3-5-15(13)19/h2-5,12H,1,6-11H2,(H,20,22)/t12-/m0/s1
InChIKeyPRWKOHJNWZXRLX-LBPRGKRZSA-N
XLogP1.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.81
LogP ≤ 51.94
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

N-[2-(4-chlorophenoxy)ethyl]-2-[(2R)-4-prop-2-enoylmorpholin-2-yl]acetamide
CID 172889633
N-(4-ethylphenyl)-2-[(2R)-4-prop-2-enoylmorpholin-2-yl]acetamide
CID 172889629
2-(4-prop-2-enoylmorpholin-2-yl)acetic acid
CID 66419978
1-[(2S)-2-[2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]morpholin-4-yl]prop-2-en-1-one
CID 172888383
1-[3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166412990
2-[4-[3-(2-chlorophenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 77133316
2-[4-[3-(2-fluorophenyl)but-2-enoyl]morpholin-2-yl]acetic acid
CID 126794392
N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)acetamide
CID 71917928
N-[2-(2-chloro-6-fluorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449159
4-[(3-fluorophenyl)methyl]-N-[(4-prop-2-enoylmorpholin-2-yl)methyl]benzamide
CID 172888597
3-(2-chloro-6-fluorophenyl)-1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]prop-2-en-1-one
CID 3713766
N-[2-(2-chloro-6-fluorophenyl)ethyl]-4-pyridin-2-ylbutanamide
CID 71851042

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-[(2S)-4-prop-2-enoylmorpholin-2-yl]acetamide?
The IUPAC name of N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-[(2S)-4-prop-2-enoylmorpholin-2-yl]acetamide (CID 172888379) is N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-[(2S)-4-prop-2-enoylmorpholin-2-yl]acetamide.
What is the SMILES notation for N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-[(2S)-4-prop-2-enoylmorpholin-2-yl]acetamide?
The canonical SMILES for N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-[(2S)-4-prop-2-enoylmorpholin-2-yl]acetamide is C=CC(=O)N1CCO[C@@H](CC(=O)NCCc2c(F)cccc2Cl)C1.
What is the InChIKey of N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-[(2S)-4-prop-2-enoylmorpholin-2-yl]acetamide?
The InChIKey is PRWKOHJNWZXRLX-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20ClFN2O3/c1-2-17(23)21-8-9-24-12(11-21)10-16(22)20-7-6-13-14(18)4-3-5-15(13)19/h2-5,12H,1,6-11H2,(H,20,22)/t12-/m0/s1.
What are the key properties of N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-[(2S)-4-prop-2-enoylmorpholin-2-yl]acetamide?
N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-[(2S)-4-prop-2-enoylmorpholin-2-yl]acetamide has a molecular weight of 354.81 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-[(2S)-4-prop-2-enoylmorpholin-2-yl]acetamide is sourced from PubChem (CID 172888379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).