(2S)-2-[(4-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]pent-4-enamide

C20H22ClNO2 — CID 118867192

IUPAC(2S)-2-[(4-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]pent-4-enamide
SMILESC=CC[C@@H](Cc1ccc(Cl)cc1)C(=O)NC[C@H](O)c1ccccc1
InChIInChI=1S/C20H22ClNO2/c1-2-6-17(13-15-9-11-18(21)12-10-15)20(24)22-14-19(23)16-7-4-3-5-8-16/h2-5,7-12,17,19,23H,1,6,13-14H2,(H,22,24)/t17-,19-/m0/s1
InChIKeyCSTUYTRRYBQXDM-HKUYNNGSSA-N
MW343.85 g/mol
LogP3.92
Rot. Bonds8

About (2S)-2-[(4-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]pent-4-enamide

(2S)-2-[(4-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]pent-4-enamide (PubChem CID 118867192) has the molecular formula C20H22ClNO2 and a molecular weight of 343.85 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]pent-4-enamide.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]pent-4-enamide
PubChem CID118867192
Molecular FormulaC20H22ClNO2
Molecular Weight343.85 g/mol
Exact Mass343.13
IUPAC Name(2S)-2-[(4-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]pent-4-enamide
SMILESC=CC[C@@H](Cc1ccc(Cl)cc1)C(=O)NC[C@H](O)c1ccccc1
InChIInChI=1S/C20H22ClNO2/c1-2-6-17(13-15-9-11-18(21)12-10-15)20(24)22-14-19(23)16-7-4-3-5-8-16/h2-5,7-12,17,19,23H,1,6,13-14H2,(H,22,24)/t17-,19-/m0/s1
InChIKeyCSTUYTRRYBQXDM-HKUYNNGSSA-N
XLogP3.92
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[(2R)-2-hydroxy-2-phenylethyl]-N'-[(2R)-1-hydroxypropan-2-yl]-2-prop-2-enylbutanediamide
CID 6607558
(2R)-N'-benzyl-N'-(2-hydroxyethyl)-N-[(2S)-2-hydroxy-2-phenylethyl]-2-prop-2-enylbutanediamide
CID 6607428
N'-[2-(2-hydroxyethoxy)ethyl]-N-(2-hydroxy-2-phenylethyl)-2-prop-2-enylbutanediamide
CID 3635683
N'-[(4-chlorophenyl)methyl]-N-(2-phenylethyl)-2-prop-2-enylbutanediamide
CID 143884038
1-(4-chlorophenyl)-2-phenylethanol
CID 10966396
N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]prop-2-enamide
CID 166414513
1-(4-chlorophenyl)-3-(2-hydroxy-2-phenylethyl)urea
CID 15933957
2-(4-chlorophenyl)-N-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]acetamide
CID 54203052
(2R)-2-hydroxy-N-[(2S)-2-hydroxy-2-phenylethyl]-2-phenylacetamide
CID 102071059
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-methylpropanamide
CID 82117612
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide
CID 75381312
1-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-(2-phenylethyl)urea
CID 38214845

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]pent-4-enamide?
The IUPAC name of (2S)-2-[(4-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]pent-4-enamide (CID 118867192) is (2S)-2-[(4-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]pent-4-enamide.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]pent-4-enamide?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]pent-4-enamide is C=CC[C@@H](Cc1ccc(Cl)cc1)C(=O)NC[C@H](O)c1ccccc1.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]pent-4-enamide?
The InChIKey is CSTUYTRRYBQXDM-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H22ClNO2/c1-2-6-17(13-15-9-11-18(21)12-10-15)20(24)22-14-19(23)16-7-4-3-5-8-16/h2-5,7-12,17,19,23H,1,6,13-14H2,(H,22,24)/t17-,19-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]pent-4-enamide?
(2S)-2-[(4-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]pent-4-enamide has a molecular weight of 343.85 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]pent-4-enamide is sourced from PubChem (CID 118867192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).