(2S)-2-(3-chloropropyl)-N-[(2R)-1-(2-hydroxyphenyl)propan-2-yl]-N-methylpent-4-enamide

C18H26ClNO2 — CID 68603592

IUPAC(2S)-2-(3-chloropropyl)-N-[(2R)-1-(2-hydroxyphenyl)propan-2-yl]-N-methylpent-4-enamide
SMILESC=CC[C@H](CCCCl)C(=O)N(C)[C@H](C)Cc1ccccc1O
InChIInChI=1S/C18H26ClNO2/c1-4-8-15(10-7-12-19)18(22)20(3)14(2)13-16-9-5-6-11-17(16)21/h4-6,9,11,14-15,21H,1,7-8,10,12-13H2,2-3H3/t14-,15-/m1/s1
InChIKeyQXBDFGOECRUHDC-HUUCEWRRSA-N
MW323.86 g/mol
LogP3.99
Rot. Bonds9

About (2S)-2-(3-chloropropyl)-N-[(2R)-1-(2-hydroxyphenyl)propan-2-yl]-N-methylpent-4-enamide

(2S)-2-(3-chloropropyl)-N-[(2R)-1-(2-hydroxyphenyl)propan-2-yl]-N-methylpent-4-enamide (PubChem CID 68603592) has the molecular formula C18H26ClNO2 and a molecular weight of 323.86 g/mol. Its IUPAC name is (2S)-2-(3-chloropropyl)-N-[(2R)-1-(2-hydroxyphenyl)propan-2-yl]-N-methylpent-4-enamide.

Molecular Properties

Compound Name(2S)-2-(3-chloropropyl)-N-[(2R)-1-(2-hydroxyphenyl)propan-2-yl]-N-methylpent-4-enamide
PubChem CID68603592
Molecular FormulaC18H26ClNO2
Molecular Weight323.86 g/mol
Exact Mass323.17
IUPAC Name(2S)-2-(3-chloropropyl)-N-[(2R)-1-(2-hydroxyphenyl)propan-2-yl]-N-methylpent-4-enamide
SMILESC=CC[C@H](CCCCl)C(=O)N(C)[C@H](C)Cc1ccccc1O
InChIInChI=1S/C18H26ClNO2/c1-4-8-15(10-7-12-19)18(22)20(3)14(2)13-16-9-5-6-11-17(16)21/h4-6,9,11,14-15,21H,1,7-8,10,12-13H2,2-3H3/t14-,15-/m1/s1
InChIKeyQXBDFGOECRUHDC-HUUCEWRRSA-N
XLogP3.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.86
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloropropyl)-N-[(2R)-1-(2-hydroxyphenyl)propan-2-yl]-N-methylpent-4-enamide?
The IUPAC name of (2S)-2-(3-chloropropyl)-N-[(2R)-1-(2-hydroxyphenyl)propan-2-yl]-N-methylpent-4-enamide (CID 68603592) is (2S)-2-(3-chloropropyl)-N-[(2R)-1-(2-hydroxyphenyl)propan-2-yl]-N-methylpent-4-enamide.
What is the SMILES notation for (2S)-2-(3-chloropropyl)-N-[(2R)-1-(2-hydroxyphenyl)propan-2-yl]-N-methylpent-4-enamide?
The canonical SMILES for (2S)-2-(3-chloropropyl)-N-[(2R)-1-(2-hydroxyphenyl)propan-2-yl]-N-methylpent-4-enamide is C=CC[C@H](CCCCl)C(=O)N(C)[C@H](C)Cc1ccccc1O.
What is the InChIKey of (2S)-2-(3-chloropropyl)-N-[(2R)-1-(2-hydroxyphenyl)propan-2-yl]-N-methylpent-4-enamide?
The InChIKey is QXBDFGOECRUHDC-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H26ClNO2/c1-4-8-15(10-7-12-19)18(22)20(3)14(2)13-16-9-5-6-11-17(16)21/h4-6,9,11,14-15,21H,1,7-8,10,12-13H2,2-3H3/t14-,15-/m1/s1.
What are the key properties of (2S)-2-(3-chloropropyl)-N-[(2R)-1-(2-hydroxyphenyl)propan-2-yl]-N-methylpent-4-enamide?
(2S)-2-(3-chloropropyl)-N-[(2R)-1-(2-hydroxyphenyl)propan-2-yl]-N-methylpent-4-enamide has a molecular weight of 323.86 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chloropropyl)-N-[(2R)-1-(2-hydroxyphenyl)propan-2-yl]-N-methylpent-4-enamide is sourced from PubChem (CID 68603592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).