(2S)-2-(4-methoxyphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide

C23H30N2O3 — CID 94015127

IUPAC(2S)-2-(4-methoxyphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
SMILESCC[C@H](Oc1ccc(OC)cc1)C(=O)NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C23H30N2O3/c1-3-22(28-21-12-10-20(27-2)11-13-21)23(26)24-16-18-6-8-19(9-7-18)17-25-14-4-5-15-25/h6-13,22H,3-5,14-17H2,1-2H3,(H,24,26)/t22-/m0/s1
InChIKeyDKFOCUYQOBXVNU-QFIPXVFZSA-N
MW382.50 g/mol
LogP3.76
Rot. Bonds9

About (2S)-2-(4-methoxyphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide

(2S)-2-(4-methoxyphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide (PubChem CID 94015127) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is (2S)-2-(4-methoxyphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(4-methoxyphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
PubChem CID94015127
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name(2S)-2-(4-methoxyphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
SMILESCC[C@H](Oc1ccc(OC)cc1)C(=O)NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C23H30N2O3/c1-3-22(28-21-12-10-20(27-2)11-13-21)23(26)24-16-18-6-8-19(9-7-18)17-25-14-4-5-15-25/h6-13,22H,3-5,14-17H2,1-2H3,(H,24,26)/t22-/m0/s1
InChIKeyDKFOCUYQOBXVNU-QFIPXVFZSA-N
XLogP3.76
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(3,4-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015557
2-(4-methoxyphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 46767803
2-(4-ethylphenoxy)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133189295
2-(4-methoxyphenoxy)-N-[(4-methylphenyl)methyl]butanamide
CID 21368209
(2R)-2-naphthalen-1-yloxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015221
2-(4-chlorophenoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]butanamide
CID 133204186
(2S)-2-(2-chlorophenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015212
(2R)-N-[(4-fluorophenyl)methyl]-2-(4-methoxyphenoxy)butanamide
CID 99130903
(2S)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-phenoxybutanamide
CID 27889691
2-(2-chlorophenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 46767921
(2S)-2-(2-fluorophenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015253
(2R)-2-(2-methylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015546

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxyphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
The IUPAC name of (2S)-2-(4-methoxyphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide (CID 94015127) is (2S)-2-(4-methoxyphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide.
What is the SMILES notation for (2S)-2-(4-methoxyphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
The canonical SMILES for (2S)-2-(4-methoxyphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide is CC[C@H](Oc1ccc(OC)cc1)C(=O)NCc1ccc(CN2CCCC2)cc1.
What is the InChIKey of (2S)-2-(4-methoxyphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
The InChIKey is DKFOCUYQOBXVNU-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-3-22(28-21-12-10-20(27-2)11-13-21)23(26)24-16-18-6-8-19(9-7-18)17-25-14-4-5-15-25/h6-13,22H,3-5,14-17H2,1-2H3,(H,24,26)/t22-/m0/s1.
What are the key properties of (2S)-2-(4-methoxyphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
(2S)-2-(4-methoxyphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide has a molecular weight of 382.50 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methoxyphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 94015127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).