(2S)-N-[(2R)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-prop-2-enoxypropanamide

C14H17Cl2NO3 — CID 95771596

IUPAC(2S)-N-[(2R)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-prop-2-enoxypropanamide
SMILESC=CCO[C@@H](C)C(=O)NC[C@H](O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H17Cl2NO3/c1-3-4-20-9(2)14(19)17-8-13(18)10-5-11(15)7-12(16)6-10/h3,5-7,9,13,18H,1,4,8H2,2H3,(H,17,19)/t9-,13-/m0/s1
InChIKeyJDPPXXDYVZJHNJ-ZANVPECISA-N
MW318.20 g/mol
LogP2.73
Rot. Bonds7

About (2S)-N-[(2R)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-prop-2-enoxypropanamide

(2S)-N-[(2R)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-prop-2-enoxypropanamide (PubChem CID 95771596) has the molecular formula C14H17Cl2NO3 and a molecular weight of 318.20 g/mol. Its IUPAC name is (2S)-N-[(2R)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-prop-2-enoxypropanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-prop-2-enoxypropanamide
PubChem CID95771596
Molecular FormulaC14H17Cl2NO3
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name(2S)-N-[(2R)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-prop-2-enoxypropanamide
SMILESC=CCO[C@@H](C)C(=O)NC[C@H](O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H17Cl2NO3/c1-3-4-20-9(2)14(19)17-8-13(18)10-5-11(15)7-12(16)6-10/h3,5-7,9,13,18H,1,4,8H2,2H3,(H,17,19)/t9-,13-/m0/s1
InChIKeyJDPPXXDYVZJHNJ-ZANVPECISA-N
XLogP2.73
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-prop-2-enylurea
CID 111427370
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-(3-methylbutoxy)propanamide
CID 110931236
N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-(methylamino)butanamide
CID 119792581
(2S)-2-amino-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119328623
N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylsulfanylpropanamide
CID 111427466
N-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]cyclopropanecarboxamide
CID 96501089
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-methylpropanamide
CID 82117612
2-but-3-enoxy-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]propanamide
CID 111451404
N-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]but-3-ene-1-sulfonamide
CID 97239416
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-(2,2,2-trifluoroethyl)urea
CID 111427361
2-chloro-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]benzamide
CID 111427451
N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-methoxybenzamide
CID 111427450

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-prop-2-enoxypropanamide?
The IUPAC name of (2S)-N-[(2R)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-prop-2-enoxypropanamide (CID 95771596) is (2S)-N-[(2R)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-prop-2-enoxypropanamide.
What is the SMILES notation for (2S)-N-[(2R)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-prop-2-enoxypropanamide?
The canonical SMILES for (2S)-N-[(2R)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-prop-2-enoxypropanamide is C=CCO[C@@H](C)C(=O)NC[C@H](O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (2S)-N-[(2R)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-prop-2-enoxypropanamide?
The InChIKey is JDPPXXDYVZJHNJ-ZANVPECISA-N. The full InChI is InChI=1S/C14H17Cl2NO3/c1-3-4-20-9(2)14(19)17-8-13(18)10-5-11(15)7-12(16)6-10/h3,5-7,9,13,18H,1,4,8H2,2H3,(H,17,19)/t9-,13-/m0/s1.
What are the key properties of (2S)-N-[(2R)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-prop-2-enoxypropanamide?
(2S)-N-[(2R)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-prop-2-enoxypropanamide has a molecular weight of 318.20 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-prop-2-enoxypropanamide is sourced from PubChem (CID 95771596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).