2-(3-chlorophenoxy)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide

C22H27ClN2O2 — CID 133189215

IUPAC2-(3-chlorophenoxy)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
SMILESCCC(Oc1cccc(Cl)c1)C(=O)NCc1cccc(CN2CCCC2)c1
InChIInChI=1S/C22H27ClN2O2/c1-2-21(27-20-10-6-9-19(23)14-20)22(26)24-15-17-7-5-8-18(13-17)16-25-11-3-4-12-25/h5-10,13-14,21H,2-4,11-12,15-16H2,1H3,(H,24,26)
InChIKeyBFKHUSXUDAVQKM-UHFFFAOYSA-N
MW386.92 g/mol
LogP4.41
Rot. Bonds8

About 2-(3-chlorophenoxy)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide

2-(3-chlorophenoxy)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide (PubChem CID 133189215) has the molecular formula C22H27ClN2O2 and a molecular weight of 386.92 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
PubChem CID133189215
Molecular FormulaC22H27ClN2O2
Molecular Weight386.92 g/mol
Exact Mass386.18
IUPAC Name2-(3-chlorophenoxy)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
SMILESCCC(Oc1cccc(Cl)c1)C(=O)NCc1cccc(CN2CCCC2)c1
InChIInChI=1S/C22H27ClN2O2/c1-2-21(27-20-10-6-9-19(23)14-20)22(26)24-15-17-7-5-8-18(13-17)16-25-11-3-4-12-25/h5-10,13-14,21H,2-4,11-12,15-16H2,1H3,(H,24,26)
InChIKeyBFKHUSXUDAVQKM-UHFFFAOYSA-N
XLogP4.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.92
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-ethylphenoxy)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133189295
N-benzyl-2-(3-chlorophenoxy)butanamide
CID 13232174
(2R)-N-[(3-chlorophenyl)methyl]-2-phenoxybutanamide
CID 8891222
N-[(3-chlorophenyl)methyl]-2-phenoxybutanamide
CID 13232131
(2S)-2-(3-methylphenoxy)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]butanamide
CID 99818249
2-(3-chlorophenoxy)-N-(naphthalen-2-ylmethyl)butanamide
CID 133218838
(2R)-2-phenoxy-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 94099373
(2S)-2-(4-methoxyphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015127
(2S)-2-(3,4-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015557
(2S)-2-(2-chlorophenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015212
(2R)-2-(3-chlorophenoxy)-N-ethylbutanamide
CID 99131342
2-(3-methylphenoxy)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133187856

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
The IUPAC name of 2-(3-chlorophenoxy)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide (CID 133189215) is 2-(3-chlorophenoxy)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 2-(3-chlorophenoxy)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
The canonical SMILES for 2-(3-chlorophenoxy)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide is CCC(Oc1cccc(Cl)c1)C(=O)NCc1cccc(CN2CCCC2)c1.
What is the InChIKey of 2-(3-chlorophenoxy)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
The InChIKey is BFKHUSXUDAVQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O2/c1-2-21(27-20-10-6-9-19(23)14-20)22(26)24-15-17-7-5-8-18(13-17)16-25-11-3-4-12-25/h5-10,13-14,21H,2-4,11-12,15-16H2,1H3,(H,24,26).
What are the key properties of 2-(3-chlorophenoxy)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
2-(3-chlorophenoxy)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide has a molecular weight of 386.92 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 133189215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).