2-(3-chloropropyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide

C18H26ClNO2 — CID 67252130

IUPAC2-(3-chloropropyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide
SMILESC=CCC(CCCCl)C(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C18H26ClNO2/c1-4-9-16(12-8-13-19)18(22)20(3)14(2)17(21)15-10-6-5-7-11-15/h4-7,10-11,14,16-17,21H,1,8-9,12-13H2,2-3H3/t14-,16?,17+/m0/s1
InChIKeyNDAAHNBRKDLEJI-DRXWIORDSA-N
MW323.86 g/mol
LogP3.78
Rot. Bonds9

About 2-(3-chloropropyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide

2-(3-chloropropyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide (PubChem CID 67252130) has the molecular formula C18H26ClNO2 and a molecular weight of 323.86 g/mol. Its IUPAC name is 2-(3-chloropropyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide.

Molecular Properties

Compound Name2-(3-chloropropyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide
PubChem CID67252130
Molecular FormulaC18H26ClNO2
Molecular Weight323.86 g/mol
Exact Mass323.17
IUPAC Name2-(3-chloropropyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide
SMILESC=CCC(CCCCl)C(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C18H26ClNO2/c1-4-9-16(12-8-13-19)18(22)20(3)14(2)17(21)15-10-6-5-7-11-15/h4-7,10-11,14,16-17,21H,1,8-9,12-13H2,2-3H3/t14-,16?,17+/m0/s1
InChIKeyNDAAHNBRKDLEJI-DRXWIORDSA-N
XLogP3.78
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 ≤ 53.78
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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Related Compounds

(2R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-(3-iodopropyl)-N-methylpent-4-enamide
CID 89060365
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpent-4-enamide
CID 118867302
(2R)-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpent-4-enamide
CID 118867301
(2R)-2-amino-6-chloro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylhexanamide
CID 102065925
(2S,3R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-phenyl-2-prop-2-enylhexanamide
CID 102384838
N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylprop-2-enamide
CID 11413337
(2S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(3,4,5-trimethoxyphenyl)pent-4-enamide
CID 100985394
(2S)-2-(1,3-benzodioxol-5-yl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide
CID 100985395
2-amino-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpropanamide
CID 102065194
(2S)-2-[(2R)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpent-4-enamide
CID 140928745
(2R,3R)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpentanamide
CID 100922135
(2S,3S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2,4,4-tetramethyl-3-phenylpentanamide
CID 102384841

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide?
The IUPAC name of 2-(3-chloropropyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide (CID 67252130) is 2-(3-chloropropyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide.
What is the SMILES notation for 2-(3-chloropropyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide?
The canonical SMILES for 2-(3-chloropropyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide is C=CCC(CCCCl)C(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1.
What is the InChIKey of 2-(3-chloropropyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide?
The InChIKey is NDAAHNBRKDLEJI-DRXWIORDSA-N. The full InChI is InChI=1S/C18H26ClNO2/c1-4-9-16(12-8-13-19)18(22)20(3)14(2)17(21)15-10-6-5-7-11-15/h4-7,10-11,14,16-17,21H,1,8-9,12-13H2,2-3H3/t14-,16?,17+/m0/s1.
What are the key properties of 2-(3-chloropropyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide?
2-(3-chloropropyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide has a molecular weight of 323.86 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide is sourced from PubChem (CID 67252130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).