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

C22H27ClN2O2 — CID 94015212

IUPAC(2S)-2-(2-chlorophenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
SMILESCC[C@H](Oc1ccccc1Cl)C(=O)NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C22H27ClN2O2/c1-2-20(27-21-8-4-3-7-19(21)23)22(26)24-15-17-9-11-18(12-10-17)16-25-13-5-6-14-25/h3-4,7-12,20H,2,5-6,13-16H2,1H3,(H,24,26)/t20-/m0/s1
InChIKeyVKPVGPPEWRURNB-FQEVSTJZSA-N
MW386.92 g/mol
LogP4.41
Rot. Bonds8

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

(2S)-2-(2-chlorophenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide (PubChem CID 94015212) has the molecular formula C22H27ClN2O2 and a molecular weight of 386.92 g/mol. Its IUPAC name is (2S)-2-(2-chlorophenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(2-chlorophenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
PubChem CID94015212
Molecular FormulaC22H27ClN2O2
Molecular Weight386.92 g/mol
Exact Mass386.18
IUPAC Name(2S)-2-(2-chlorophenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
SMILESCC[C@H](Oc1ccccc1Cl)C(=O)NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C22H27ClN2O2/c1-2-20(27-21-8-4-3-7-19(21)23)22(26)24-15-17-9-11-18(12-10-17)16-25-13-5-6-14-25/h3-4,7-12,20H,2,5-6,13-16H2,1H3,(H,24,26)/t20-/m0/s1
InChIKeyVKPVGPPEWRURNB-FQEVSTJZSA-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-(2-chlorophenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 46767921
(2R)-2-naphthalen-1-yloxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015221
(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
(2S)-2-(2-fluorophenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015582
(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-methylphenyl)methyl]butanamide
CID 92683061
(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
2-naphthalen-1-yloxy-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133166238
(2R)-2-(2-chlorophenoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 39643721

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chlorophenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
The IUPAC name of (2S)-2-(2-chlorophenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide (CID 94015212) is (2S)-2-(2-chlorophenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide.
What is the SMILES notation for (2S)-2-(2-chlorophenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
The canonical SMILES for (2S)-2-(2-chlorophenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide is CC[C@H](Oc1ccccc1Cl)C(=O)NCc1ccc(CN2CCCC2)cc1.
What is the InChIKey of (2S)-2-(2-chlorophenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
The InChIKey is VKPVGPPEWRURNB-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27ClN2O2/c1-2-20(27-21-8-4-3-7-19(21)23)22(26)24-15-17-9-11-18(12-10-17)16-25-13-5-6-14-25/h3-4,7-12,20H,2,5-6,13-16H2,1H3,(H,24,26)/t20-/m0/s1.
What are the key properties of (2S)-2-(2-chlorophenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
(2S)-2-(2-chlorophenoxy)-N-[[4-(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 (2S)-2-(2-chlorophenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 94015212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).