2-(3-chloro-4-hydroxyphenyl)-N-methyl-N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]acetamide

C18H27ClN2O2 — CID 99974471

IUPAC2-(3-chloro-4-hydroxyphenyl)-N-methyl-N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]acetamide
SMILESCC(C)CN1CC[C@@H](CN(C)C(=O)Cc2ccc(O)c(Cl)c2)C1
InChIInChI=1S/C18H27ClN2O2/c1-13(2)10-21-7-6-15(12-21)11-20(3)18(23)9-14-4-5-17(22)16(19)8-14/h4-5,8,13,15,22H,6-7,9-12H2,1-3H3/t15-/m0/s1
InChIKeyZIKQHDVYXJHTMK-HNNXBMFYSA-N
MW338.88 g/mol
LogP3.02
Rot. Bonds6

About 2-(3-chloro-4-hydroxyphenyl)-N-methyl-N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]acetamide

2-(3-chloro-4-hydroxyphenyl)-N-methyl-N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]acetamide (PubChem CID 99974471) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is 2-(3-chloro-4-hydroxyphenyl)-N-methyl-N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-hydroxyphenyl)-N-methyl-N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]acetamide
PubChem CID99974471
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Name2-(3-chloro-4-hydroxyphenyl)-N-methyl-N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]acetamide
SMILESCC(C)CN1CC[C@@H](CN(C)C(=O)Cc2ccc(O)c(Cl)c2)C1
InChIInChI=1S/C18H27ClN2O2/c1-13(2)10-21-7-6-15(12-21)11-20(3)18(23)9-14-4-5-17(22)16(19)8-14/h4-5,8,13,15,22H,6-7,9-12H2,1-3H3/t15-/m0/s1
InChIKeyZIKQHDVYXJHTMK-HNNXBMFYSA-N
XLogP3.02
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-hydroxyphenyl)-N-methyl-N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]acetamide?
The IUPAC name of 2-(3-chloro-4-hydroxyphenyl)-N-methyl-N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]acetamide (CID 99974471) is 2-(3-chloro-4-hydroxyphenyl)-N-methyl-N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]acetamide.
What is the SMILES notation for 2-(3-chloro-4-hydroxyphenyl)-N-methyl-N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]acetamide?
The canonical SMILES for 2-(3-chloro-4-hydroxyphenyl)-N-methyl-N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]acetamide is CC(C)CN1CC[C@@H](CN(C)C(=O)Cc2ccc(O)c(Cl)c2)C1.
What is the InChIKey of 2-(3-chloro-4-hydroxyphenyl)-N-methyl-N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]acetamide?
The InChIKey is ZIKQHDVYXJHTMK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27ClN2O2/c1-13(2)10-21-7-6-15(12-21)11-20(3)18(23)9-14-4-5-17(22)16(19)8-14/h4-5,8,13,15,22H,6-7,9-12H2,1-3H3/t15-/m0/s1.
What are the key properties of 2-(3-chloro-4-hydroxyphenyl)-N-methyl-N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]acetamide?
2-(3-chloro-4-hydroxyphenyl)-N-methyl-N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]acetamide has a molecular weight of 338.88 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-hydroxyphenyl)-N-methyl-N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]acetamide is sourced from PubChem (CID 99974471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).