N-[(3R)-1-[3-(4,5-dichloro-2-hydroxyphenyl)propanoyl]piperidin-3-yl]-N-(2-hydroxyethyl)prop-2-enamide

C19H24Cl2N2O4 — CID 147203332

IUPACN-[(3R)-1-[3-(4,5-dichloro-2-hydroxyphenyl)propanoyl]piperidin-3-yl]-N-(2-hydroxyethyl)prop-2-enamide
SMILESC=CC(=O)N(CCO)[C@@H]1CCCN(C(=O)CCc2cc(Cl)c(Cl)cc2O)C1
InChIInChI=1S/C19H24Cl2N2O4/c1-2-18(26)23(8-9-24)14-4-3-7-22(12-14)19(27)6-5-13-10-15(20)16(21)11-17(13)25/h2,10-11,14,24-25H,1,3-9,12H2/t14-/m1/s1
InChIKeyCDTNURRYLGRPMF-CQSZACIVSA-N
MW415.32 g/mol
LogP2.63
Rot. Bonds7

About N-[(3R)-1-[3-(4,5-dichloro-2-hydroxyphenyl)propanoyl]piperidin-3-yl]-N-(2-hydroxyethyl)prop-2-enamide

N-[(3R)-1-[3-(4,5-dichloro-2-hydroxyphenyl)propanoyl]piperidin-3-yl]-N-(2-hydroxyethyl)prop-2-enamide (PubChem CID 147203332) has the molecular formula C19H24Cl2N2O4 and a molecular weight of 415.32 g/mol. Its IUPAC name is N-[(3R)-1-[3-(4,5-dichloro-2-hydroxyphenyl)propanoyl]piperidin-3-yl]-N-(2-hydroxyethyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(3R)-1-[3-(4,5-dichloro-2-hydroxyphenyl)propanoyl]piperidin-3-yl]-N-(2-hydroxyethyl)prop-2-enamide
PubChem CID147203332
Molecular FormulaC19H24Cl2N2O4
Molecular Weight415.32 g/mol
Exact Mass414.11
IUPAC NameN-[(3R)-1-[3-(4,5-dichloro-2-hydroxyphenyl)propanoyl]piperidin-3-yl]-N-(2-hydroxyethyl)prop-2-enamide
SMILESC=CC(=O)N(CCO)[C@@H]1CCCN(C(=O)CCc2cc(Cl)c(Cl)cc2O)C1
InChIInChI=1S/C19H24Cl2N2O4/c1-2-18(26)23(8-9-24)14-4-3-7-22(12-14)19(27)6-5-13-10-15(20)16(21)11-17(13)25/h2,10-11,14,24-25H,1,3-9,12H2/t14-/m1/s1
InChIKeyCDTNURRYLGRPMF-CQSZACIVSA-N
XLogP2.63
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 52.63
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

2-(aminomethyl)-4,5-dichlorophenol;3-hydroxy-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one
CID 156723137
N-[2-[1-[3-(4,5-dichloro-2-hydroxyphenyl)propanoyl]piperidin-4-yl]ethyl]ethenesulfonamide
CID 134599270
3-[4-chloro-5-(4-fluorophenyl)-2-hydroxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one
CID 147934466
N-cyclobutyl-2-(3,4-dichlorophenyl)-N-(2-hydroxyethyl)acetamide
CID 102684283
3-(2-chlorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 93032761
1-[3-(dimethylamino)piperidin-1-yl]-2-(2-hydroxyphenyl)ethanone
CID 78946629
3-(2-chlorophenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119488394
3-(2,4-dichlorophenyl)-1-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one
CID 97076736
(3S)-1-[3-(3,4-dichlorophenyl)propanoyl]piperidine-3-carboxamide
CID 95154870
(3S)-1-[3-(2,5-difluorophenyl)propanoyl]piperidine-3-carboxylic acid
CID 119173536
(E)-N-cyclobutyl-3-(2,3-dichlorophenyl)-N-(2-hydroxyethyl)prop-2-enamide
CID 102684628
4-chloro-N-cyclopentyl-2-hydroxy-N-(2-hydroxyethyl)benzamide
CID 54994214

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[3-(4,5-dichloro-2-hydroxyphenyl)propanoyl]piperidin-3-yl]-N-(2-hydroxyethyl)prop-2-enamide?
The IUPAC name of N-[(3R)-1-[3-(4,5-dichloro-2-hydroxyphenyl)propanoyl]piperidin-3-yl]-N-(2-hydroxyethyl)prop-2-enamide (CID 147203332) is N-[(3R)-1-[3-(4,5-dichloro-2-hydroxyphenyl)propanoyl]piperidin-3-yl]-N-(2-hydroxyethyl)prop-2-enamide.
What is the SMILES notation for N-[(3R)-1-[3-(4,5-dichloro-2-hydroxyphenyl)propanoyl]piperidin-3-yl]-N-(2-hydroxyethyl)prop-2-enamide?
The canonical SMILES for N-[(3R)-1-[3-(4,5-dichloro-2-hydroxyphenyl)propanoyl]piperidin-3-yl]-N-(2-hydroxyethyl)prop-2-enamide is C=CC(=O)N(CCO)[C@@H]1CCCN(C(=O)CCc2cc(Cl)c(Cl)cc2O)C1.
What is the InChIKey of N-[(3R)-1-[3-(4,5-dichloro-2-hydroxyphenyl)propanoyl]piperidin-3-yl]-N-(2-hydroxyethyl)prop-2-enamide?
The InChIKey is CDTNURRYLGRPMF-CQSZACIVSA-N. The full InChI is InChI=1S/C19H24Cl2N2O4/c1-2-18(26)23(8-9-24)14-4-3-7-22(12-14)19(27)6-5-13-10-15(20)16(21)11-17(13)25/h2,10-11,14,24-25H,1,3-9,12H2/t14-/m1/s1.
What are the key properties of N-[(3R)-1-[3-(4,5-dichloro-2-hydroxyphenyl)propanoyl]piperidin-3-yl]-N-(2-hydroxyethyl)prop-2-enamide?
N-[(3R)-1-[3-(4,5-dichloro-2-hydroxyphenyl)propanoyl]piperidin-3-yl]-N-(2-hydroxyethyl)prop-2-enamide has a molecular weight of 415.32 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[3-(4,5-dichloro-2-hydroxyphenyl)propanoyl]piperidin-3-yl]-N-(2-hydroxyethyl)prop-2-enamide is sourced from PubChem (CID 147203332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).