(3,4-dimethoxyphenyl)-[1-(2-hydroxy-3-naphthalen-1-yloxypropyl)piperidin-4-yl]methanone

C27H31NO5 — CID 67697221

IUPAC(3,4-dimethoxyphenyl)-[1-(2-hydroxy-3-naphthalen-1-yloxypropyl)piperidin-4-yl]methanone
SMILESCOc1ccc(C(=O)C2CCN(CC(O)COc3cccc4ccccc34)CC2)cc1OC
InChIInChI=1S/C27H31NO5/c1-31-25-11-10-21(16-26(25)32-2)27(30)20-12-14-28(15-13-20)17-22(29)18-33-24-9-5-7-19-6-3-4-8-23(19)24/h3-11,16,20,22,29H,12-15,17-18H2,1-2H3
InChIKeyLKAQOQDXCXOHIB-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.19
Rot. Bonds9

About (3,4-dimethoxyphenyl)-[1-(2-hydroxy-3-naphthalen-1-yloxypropyl)piperidin-4-yl]methanone

(3,4-dimethoxyphenyl)-[1-(2-hydroxy-3-naphthalen-1-yloxypropyl)piperidin-4-yl]methanone (PubChem CID 67697221) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[1-(2-hydroxy-3-naphthalen-1-yloxypropyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[1-(2-hydroxy-3-naphthalen-1-yloxypropyl)piperidin-4-yl]methanone
PubChem CID67697221
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name(3,4-dimethoxyphenyl)-[1-(2-hydroxy-3-naphthalen-1-yloxypropyl)piperidin-4-yl]methanone
SMILESCOc1ccc(C(=O)C2CCN(CC(O)COc3cccc4ccccc34)CC2)cc1OC
InChIInChI=1S/C27H31NO5/c1-31-25-11-10-21(16-26(25)32-2)27(30)20-12-14-28(15-13-20)17-22(29)18-33-24-9-5-7-19-6-3-4-8-23(19)24/h3-11,16,20,22,29H,12-15,17-18H2,1-2H3
InChIKeyLKAQOQDXCXOHIB-UHFFFAOYSA-N
XLogP4.19
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3,4-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]methanone
CID 19811877
methyl 4-[2-hydroxy-3-[4-(methylcarbamoyl)piperidin-1-yl]propoxy]-3-methoxybenzoate
CID 55476652
1-naphthalen-1-yloxy-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 14556459
1-[4-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-3-methoxyphenyl]ethanone
CID 7247975
4-[3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropoxy]-4-methoxyphenyl]pyrrolidin-2-one
CID 23345033
(3,4-dimethoxyphenyl)-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]piperazin-1-yl]methanone
CID 55544123
1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 51623805
[1-(2-hydroxy-3-phenoxypropyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 87022270
ethyl 4-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]piperazine-1-carboxylate
CID 27646446
1-[[3-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-methoxyphenyl]methyl]piperidine-4-carboxamide
CID 97278013
(2R)-1-naphthalen-1-yloxy-3-[(3S)-3-phenylpyrrolidin-1-yl]propan-2-ol
CID 100856123
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-naphthalen-1-yloxypropan-2-ol;dihydrochloride
CID 45283774

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[1-(2-hydroxy-3-naphthalen-1-yloxypropyl)piperidin-4-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[1-(2-hydroxy-3-naphthalen-1-yloxypropyl)piperidin-4-yl]methanone (CID 67697221) is (3,4-dimethoxyphenyl)-[1-(2-hydroxy-3-naphthalen-1-yloxypropyl)piperidin-4-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[1-(2-hydroxy-3-naphthalen-1-yloxypropyl)piperidin-4-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[1-(2-hydroxy-3-naphthalen-1-yloxypropyl)piperidin-4-yl]methanone is COc1ccc(C(=O)C2CCN(CC(O)COc3cccc4ccccc34)CC2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[1-(2-hydroxy-3-naphthalen-1-yloxypropyl)piperidin-4-yl]methanone?
The InChIKey is LKAQOQDXCXOHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5/c1-31-25-11-10-21(16-26(25)32-2)27(30)20-12-14-28(15-13-20)17-22(29)18-33-24-9-5-7-19-6-3-4-8-23(19)24/h3-11,16,20,22,29H,12-15,17-18H2,1-2H3.
What are the key properties of (3,4-dimethoxyphenyl)-[1-(2-hydroxy-3-naphthalen-1-yloxypropyl)piperidin-4-yl]methanone?
(3,4-dimethoxyphenyl)-[1-(2-hydroxy-3-naphthalen-1-yloxypropyl)piperidin-4-yl]methanone has a molecular weight of 449.55 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[1-(2-hydroxy-3-naphthalen-1-yloxypropyl)piperidin-4-yl]methanone is sourced from PubChem (CID 67697221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).