(2S)-2-hydroxy-3-(2-methylphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide

C22H28N2O3 — CID 125161906

IUPAC(2S)-2-hydroxy-3-(2-methylphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESCc1ccccc1OC[C@H](O)C(=O)NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C22H28N2O3/c1-17-6-2-3-7-21(17)27-16-20(25)22(26)23-14-18-8-10-19(11-9-18)15-24-12-4-5-13-24/h2-3,6-11,20,25H,4-5,12-16H2,1H3,(H,23,26)/t20-/m0/s1
InChIKeySXNPDZGSEKFLNF-FQEVSTJZSA-N
MW368.48 g/mol
LogP2.65
Rot. Bonds8

About (2S)-2-hydroxy-3-(2-methylphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide

(2S)-2-hydroxy-3-(2-methylphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide (PubChem CID 125161906) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-(2-methylphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-(2-methylphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
PubChem CID125161906
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(2S)-2-hydroxy-3-(2-methylphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESCc1ccccc1OC[C@H](O)C(=O)NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C22H28N2O3/c1-17-6-2-3-7-21(17)27-16-20(25)22(26)23-14-18-8-10-19(11-9-18)15-24-12-4-5-13-24/h2-3,6-11,20,25H,4-5,12-16H2,1H3,(H,23,26)/t20-/m0/s1
InChIKeySXNPDZGSEKFLNF-FQEVSTJZSA-N
XLogP2.65
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2-methylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015546
2-(2,3-dimethylphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 46767407
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one
CID 131910721
(2S)-2-(2-chlorophenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 94015153
(2R)-2-(2,3-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015566
(2S)-2-(2-chlorophenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015212
2-(2-chlorophenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 46767921
(2S)-2-phenoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 31592208
(2S)-2-(2-fluorophenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015253
(2R)-2-naphthalen-1-yloxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015221
(2R)-2-hydroxy-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]-3-(2-methylphenoxy)propanamide
CID 99936083
(2S)-2-(2-fluorophenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015582

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-(2-methylphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
The IUPAC name of (2S)-2-hydroxy-3-(2-methylphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide (CID 125161906) is (2S)-2-hydroxy-3-(2-methylphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-hydroxy-3-(2-methylphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for (2S)-2-hydroxy-3-(2-methylphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide is Cc1ccccc1OC[C@H](O)C(=O)NCc1ccc(CN2CCCC2)cc1.
What is the InChIKey of (2S)-2-hydroxy-3-(2-methylphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
The InChIKey is SXNPDZGSEKFLNF-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-17-6-2-3-7-21(17)27-16-20(25)22(26)23-14-18-8-10-19(11-9-18)15-24-12-4-5-13-24/h2-3,6-11,20,25H,4-5,12-16H2,1H3,(H,23,26)/t20-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-(2-methylphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
(2S)-2-hydroxy-3-(2-methylphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide has a molecular weight of 368.48 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-(2-methylphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 125161906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).