2-(4-chloro-3,5-dimethylphenoxy)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide

C24H31ClN2O2 — CID 133189337

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESCc1cc(OC(C)C(=O)NCc2cccc(CN3CCCCC3)c2)cc(C)c1Cl
InChIInChI=1S/C24H31ClN2O2/c1-17-12-22(13-18(2)23(17)25)29-19(3)24(28)26-15-20-8-7-9-21(14-20)16-27-10-5-4-6-11-27/h7-9,12-14,19H,4-6,10-11,15-16H2,1-3H3,(H,26,28)
InChIKeyJJZBPDRUPXQBJT-UHFFFAOYSA-N
MW414.98 g/mol
LogP5.03
Rot. Bonds7

About 2-(4-chloro-3,5-dimethylphenoxy)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide

2-(4-chloro-3,5-dimethylphenoxy)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide (PubChem CID 133189337) has the molecular formula C24H31ClN2O2 and a molecular weight of 414.98 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
PubChem CID133189337
Molecular FormulaC24H31ClN2O2
Molecular Weight414.98 g/mol
Exact Mass414.21
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESCc1cc(OC(C)C(=O)NCc2cccc(CN3CCCCC3)c2)cc(C)c1Cl
InChIInChI=1S/C24H31ClN2O2/c1-17-12-22(13-18(2)23(17)25)29-19(3)24(28)26-15-20-8-7-9-21(14-20)16-27-10-5-4-6-11-27/h7-9,12-14,19H,4-6,10-11,15-16H2,1-3H3,(H,26,28)
InChIKeyJJZBPDRUPXQBJT-UHFFFAOYSA-N
XLogP5.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.98
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133187825
(2R)-2-phenoxy-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 94099373
2-(2-chlorophenoxy)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133189350
2-(3,5-dimethylphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 46767450
(2R)-2-(3,5-dimethylphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 94015246
N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2-phenoxypropanamide
CID 75814355
(2S)-2-phenoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 31592208
2-(4-chlorophenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 17482286
2-(2-methylphenoxy)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 133190446
2-(4-methoxyphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 46767803
2-(2,3-dimethylphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 46767407
2-(3-chlorophenoxy)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133189215

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide (CID 133189337) is 2-(4-chloro-3,5-dimethylphenoxy)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide is Cc1cc(OC(C)C(=O)NCc2cccc(CN3CCCCC3)c2)cc(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide?
The InChIKey is JJZBPDRUPXQBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O2/c1-17-12-22(13-18(2)23(17)25)29-19(3)24(28)26-15-20-8-7-9-21(14-20)16-27-10-5-4-6-11-27/h7-9,12-14,19H,4-6,10-11,15-16H2,1-3H3,(H,26,28).
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide?
2-(4-chloro-3,5-dimethylphenoxy)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide has a molecular weight of 414.98 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylphenoxy)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 133189337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).