(2S)-2-(3,4-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide

C25H34N2O2 — CID 94015557

IUPAC(2S)-2-(3,4-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
SMILESCC[C@H](Oc1ccc(C)c(C)c1)C(=O)NCc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C25H34N2O2/c1-4-24(29-23-13-8-19(2)20(3)16-23)25(28)26-17-21-9-11-22(12-10-21)18-27-14-6-5-7-15-27/h8-13,16,24H,4-7,14-15,17-18H2,1-3H3,(H,26,28)/t24-/m0/s1
InChIKeyUZROWMDZQHYKIT-DEOSSOPVSA-N
MW394.56 g/mol
LogP4.76
Rot. Bonds8

About (2S)-2-(3,4-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide

(2S)-2-(3,4-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide (PubChem CID 94015557) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
PubChem CID94015557
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Name(2S)-2-(3,4-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
SMILESCC[C@H](Oc1ccc(C)c(C)c1)C(=O)NCc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C25H34N2O2/c1-4-24(29-23-13-8-19(2)20(3)16-23)25(28)26-17-21-9-11-22(12-10-21)18-27-14-6-5-7-15-27/h8-13,16,24H,4-7,14-15,17-18H2,1-3H3,(H,26,28)/t24-/m0/s1
InChIKeyUZROWMDZQHYKIT-DEOSSOPVSA-N
XLogP4.76
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-methoxyphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015127
(2R)-2-(2-methylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015546
(2R)-2-(2,3-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015566
2-(3,4-dimethylphenoxy)-N-[(4-ethoxyphenyl)methyl]butanamide
CID 53284415
2-(4-ethylphenoxy)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133189295
2-(2-chlorophenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 46767921
N-[[4-(dimethylamino)phenyl]methyl]-2-(3,4-dimethylphenoxy)butanamide
CID 53284316
(2S)-2-(3,4-dimethylphenoxy)-N-(pyridin-4-ylmethyl)butanamide
CID 94019548
(2S)-2-(2-chlorophenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015212
(2S)-2-(2-fluorophenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015582
2-(3-chlorophenoxy)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133189215
N-[(3,4-diethoxyphenyl)methyl]-2-(3,4-dimethylphenoxy)butanamide
CID 43876756

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide?
The IUPAC name of (2S)-2-(3,4-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide (CID 94015557) is (2S)-2-(3,4-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide?
The canonical SMILES for (2S)-2-(3,4-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide is CC[C@H](Oc1ccc(C)c(C)c1)C(=O)NCc1ccc(CN2CCCCC2)cc1.
What is the InChIKey of (2S)-2-(3,4-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide?
The InChIKey is UZROWMDZQHYKIT-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H34N2O2/c1-4-24(29-23-13-8-19(2)20(3)16-23)25(28)26-17-21-9-11-22(12-10-21)18-27-14-6-5-7-15-27/h8-13,16,24H,4-7,14-15,17-18H2,1-3H3,(H,26,28)/t24-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide?
(2S)-2-(3,4-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide has a molecular weight of 394.56 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 94015557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).