3-[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methoxy-N-methylprop-2-enamide

C29H34N2O4 — CID 139825583

IUPAC3-[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methoxy-N-methylprop-2-enamide
SMILESCON(C)C(=O)C=Cc1ccccc1OC[C@@H](O)CN1CCC(c2ccc3ccccc3c2)CC1
InChIInChI=1S/C29H34N2O4/c1-30(34-2)29(33)14-13-24-8-5-6-10-28(24)35-21-27(32)20-31-17-15-23(16-18-31)26-12-11-22-7-3-4-9-25(22)19-26/h3-14,19,23,27,32H,15-18,20-21H2,1-2H3/t27-/m0/s1
InChIKeyQHLUXTOMQDRZNG-MHZLTWQESA-N
MW474.60 g/mol
LogP4.49
Rot. Bonds9

About 3-[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methoxy-N-methylprop-2-enamide

3-[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methoxy-N-methylprop-2-enamide (PubChem CID 139825583) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is 3-[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methoxy-N-methylprop-2-enamide.

Molecular Properties

Compound Name3-[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methoxy-N-methylprop-2-enamide
PubChem CID139825583
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name3-[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methoxy-N-methylprop-2-enamide
SMILESCON(C)C(=O)C=Cc1ccccc1OC[C@@H](O)CN1CCC(c2ccc3ccccc3c2)CC1
InChIInChI=1S/C29H34N2O4/c1-30(34-2)29(33)14-13-24-8-5-6-10-28(24)35-21-27(32)20-31-17-15-23(16-18-31)26-12-11-22-7-3-4-9-25(22)19-26/h3-14,19,23,27,32H,15-18,20-21H2,1-2H3/t27-/m0/s1
InChIKeyQHLUXTOMQDRZNG-MHZLTWQESA-N
XLogP4.49
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methyl-N-phenylprop-2-enamide
CID 11477925
3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 139825508
3-[2-[2-hydroxy-3-[4-(6-methoxynaphthalen-2-yl)piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 139825630
(3Z)-3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]pyrrolidin-2-one
CID 18446034
3-[2-[2-methoxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 139825703
(3Z)-3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 18446031
4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-N,N-dimethyl-1-propan-2-ylindole-2-carboxamide
CID 22729214
(5Z)-5-[[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]-2-methyl-3-phenylimidazol-4-one
CID 22729085
3-[3-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 139825531
4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid
CID 22729075
1-[[2-(1-hydroxyethyl)-1-benzofuran-4-yl]oxy]-3-(4-naphthalen-2-ylpiperidin-1-yl)propan-2-ol
CID 22729129
3-[2-[3-[4-(4-bromophenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 139825524

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methoxy-N-methylprop-2-enamide?
The IUPAC name of 3-[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methoxy-N-methylprop-2-enamide (CID 139825583) is 3-[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methoxy-N-methylprop-2-enamide.
What is the SMILES notation for 3-[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methoxy-N-methylprop-2-enamide?
The canonical SMILES for 3-[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methoxy-N-methylprop-2-enamide is CON(C)C(=O)C=Cc1ccccc1OC[C@@H](O)CN1CCC(c2ccc3ccccc3c2)CC1.
What is the InChIKey of 3-[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methoxy-N-methylprop-2-enamide?
The InChIKey is QHLUXTOMQDRZNG-MHZLTWQESA-N. The full InChI is InChI=1S/C29H34N2O4/c1-30(34-2)29(33)14-13-24-8-5-6-10-28(24)35-21-27(32)20-31-17-15-23(16-18-31)26-12-11-22-7-3-4-9-25(22)19-26/h3-14,19,23,27,32H,15-18,20-21H2,1-2H3/t27-/m0/s1.
What are the key properties of 3-[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methoxy-N-methylprop-2-enamide?
3-[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methoxy-N-methylprop-2-enamide has a molecular weight of 474.60 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methoxy-N-methylprop-2-enamide is sourced from PubChem (CID 139825583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).