(3,4-dimethoxyphenyl)-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]methanone

C23H29NO5 — CID 25478429

IUPAC(3,4-dimethoxyphenyl)-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]methanone
SMILESCOc1ccc(C(=O)[C@H]2CCCN(Cc3ccc(OCCO)cc3)C2)cc1OC
InChIInChI=1S/C23H29NO5/c1-27-21-10-7-18(14-22(21)28-2)23(26)19-4-3-11-24(16-19)15-17-5-8-20(9-6-17)29-13-12-25/h5-10,14,19,25H,3-4,11-13,15-16H2,1-2H3/t19-/m0/s1
InChIKeyRFMXAKKQWOZMLR-IBGZPJMESA-N
MW399.49 g/mol
LogP3.17
Rot. Bonds9

About (3,4-dimethoxyphenyl)-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]methanone

(3,4-dimethoxyphenyl)-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]methanone (PubChem CID 25478429) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]methanone
PubChem CID25478429
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name(3,4-dimethoxyphenyl)-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]methanone
SMILESCOc1ccc(C(=O)[C@H]2CCCN(Cc3ccc(OCCO)cc3)C2)cc1OC
InChIInChI=1S/C23H29NO5/c1-27-21-10-7-18(14-22(21)28-2)23(26)19-4-3-11-24(16-19)15-17-5-8-20(9-6-17)29-13-12-25/h5-10,14,19,25H,3-4,11-13,15-16H2,1-2H3/t19-/m0/s1
InChIKeyRFMXAKKQWOZMLR-IBGZPJMESA-N
XLogP3.17
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone
CID 42095187
(4-chloro-2-methylphenyl)-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]methanone
CID 25283002
(3,4-dimethoxyphenyl)-[(3S)-1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 25379647
(3-chlorophenyl)-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42516135
(3-chlorophenyl)-[(3R)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42516133
(3,4-dimethoxyphenyl)-[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42564860
(2,4-dimethoxyphenyl)-[(3R)-1-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-3-yl]methanone
CID 25492240
[1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 45225604
(3,4-dimethoxyphenyl)-[(3S)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidin-3-yl]methanone
CID 95445434
methyl 4-[[3-(3-methoxybenzoyl)piperidin-1-yl]methyl]benzoate
CID 45242351
[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42380145
[(3R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42380142

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]methanone (CID 25478429) is (3,4-dimethoxyphenyl)-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]methanone is COc1ccc(C(=O)[C@H]2CCCN(Cc3ccc(OCCO)cc3)C2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]methanone?
The InChIKey is RFMXAKKQWOZMLR-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29NO5/c1-27-21-10-7-18(14-22(21)28-2)23(26)19-4-3-11-24(16-19)15-17-5-8-20(9-6-17)29-13-12-25/h5-10,14,19,25H,3-4,11-13,15-16H2,1-2H3/t19-/m0/s1.
What are the key properties of (3,4-dimethoxyphenyl)-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]methanone?
(3,4-dimethoxyphenyl)-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]methanone has a molecular weight of 399.49 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 25478429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).