1-[4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one

C29H38N2O3 — CID 69407253

IUPAC1-[4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(C2CCN(CC(O)C3CCN(C(=O)C=Cc4cccc(C)c4)CC3)CC2)cc1
InChIInChI=1S/C29H38N2O3/c1-22-4-3-5-23(20-22)6-11-29(33)31-18-14-26(15-19-31)28(32)21-30-16-12-25(13-17-30)24-7-9-27(34-2)10-8-24/h3-11,20,25-26,28,32H,12-19,21H2,1-2H3
InChIKeyFRWKHZBFKMLLPA-UHFFFAOYSA-N
MW462.63 g/mol
LogP4.50
Rot. Bonds7

About 1-[4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one

1-[4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one (PubChem CID 69407253) has the molecular formula C29H38N2O3 and a molecular weight of 462.63 g/mol. Its IUPAC name is 1-[4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
PubChem CID69407253
Molecular FormulaC29H38N2O3
Molecular Weight462.63 g/mol
Exact Mass462.29
IUPAC Name1-[4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(C2CCN(CC(O)C3CCN(C(=O)C=Cc4cccc(C)c4)CC3)CC2)cc1
InChIInChI=1S/C29H38N2O3/c1-22-4-3-5-23(20-22)6-11-29(33)31-18-14-26(15-19-31)28(32)21-30-16-12-25(13-17-30)24-7-9-27(34-2)10-8-24/h3-11,20,25-26,28,32H,12-19,21H2,1-2H3
InChIKeyFRWKHZBFKMLLPA-UHFFFAOYSA-N
XLogP4.50
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.63
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 69450143
(E)-1-[4-[1-hydroxy-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 23633806
(E)-1-[4-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one;(E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 160530295
2-[4-(4-methoxyphenyl)piperidin-1-yl]-1-(1-methylpiperidin-4-yl)ethanol
CID 143576498
1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 69405819
(E)-1-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 97038768
N-(3,5-dimethoxyphenyl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carbothioamide
CID 58950808
methyl 1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 74873411
3-[3-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 139825531
3-(2,3-dichlorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 69416458
1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091920
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one (CID 69407253) is 1-[4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one is COc1ccc(C2CCN(CC(O)C3CCN(C(=O)C=Cc4cccc(C)c4)CC3)CC2)cc1.
What is the InChIKey of 1-[4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one?
The InChIKey is FRWKHZBFKMLLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O3/c1-22-4-3-5-23(20-22)6-11-29(33)31-18-14-26(15-19-31)28(32)21-30-16-12-25(13-17-30)24-7-9-27(34-2)10-8-24/h3-11,20,25-26,28,32H,12-19,21H2,1-2H3.
What are the key properties of 1-[4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one?
1-[4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one has a molecular weight of 462.63 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 69407253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).