2-(3,4-dichlorophenoxy)-N-methyl-N-[(5R,7R,8R)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide

C22H30Cl2N2O3 — CID 18641708

IUPAC2-(3,4-dichlorophenoxy)-N-methyl-N-[(5R,7R,8R)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide
SMILESCN(C(=O)COc1ccc(Cl)c(Cl)c1)[C@@H]1CC[C@@]2(CCCO2)C[C@H]1N1CCCC1
InChIInChI=1S/C22H30Cl2N2O3/c1-25(21(27)15-28-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-29-22)14-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3/t19-,20-,22+/m1/s1
InChIKeyIXFDAHDCKLIQER-SJBKTWHCSA-N
MW441.40 g/mol
LogP4.40
Rot. Bonds5

About 2-(3,4-dichlorophenoxy)-N-methyl-N-[(5R,7R,8R)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide

2-(3,4-dichlorophenoxy)-N-methyl-N-[(5R,7R,8R)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide (PubChem CID 18641708) has the molecular formula C22H30Cl2N2O3 and a molecular weight of 441.40 g/mol. Its IUPAC name is 2-(3,4-dichlorophenoxy)-N-methyl-N-[(5R,7R,8R)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenoxy)-N-methyl-N-[(5R,7R,8R)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide
PubChem CID18641708
Molecular FormulaC22H30Cl2N2O3
Molecular Weight441.40 g/mol
Exact Mass440.16
IUPAC Name2-(3,4-dichlorophenoxy)-N-methyl-N-[(5R,7R,8R)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide
SMILESCN(C(=O)COc1ccc(Cl)c(Cl)c1)[C@@H]1CC[C@@]2(CCCO2)C[C@H]1N1CCCC1
InChIInChI=1S/C22H30Cl2N2O3/c1-25(21(27)15-28-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-29-22)14-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3/t19-,20-,22+/m1/s1
InChIKeyIXFDAHDCKLIQER-SJBKTWHCSA-N
XLogP4.40
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenoxy)-N-methyl-N-[(5R,7R,8R)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide?
The IUPAC name of 2-(3,4-dichlorophenoxy)-N-methyl-N-[(5R,7R,8R)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide (CID 18641708) is 2-(3,4-dichlorophenoxy)-N-methyl-N-[(5R,7R,8R)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide.
What is the SMILES notation for 2-(3,4-dichlorophenoxy)-N-methyl-N-[(5R,7R,8R)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide?
The canonical SMILES for 2-(3,4-dichlorophenoxy)-N-methyl-N-[(5R,7R,8R)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide is CN(C(=O)COc1ccc(Cl)c(Cl)c1)[C@@H]1CC[C@@]2(CCCO2)C[C@H]1N1CCCC1.
What is the InChIKey of 2-(3,4-dichlorophenoxy)-N-methyl-N-[(5R,7R,8R)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide?
The InChIKey is IXFDAHDCKLIQER-SJBKTWHCSA-N. The full InChI is InChI=1S/C22H30Cl2N2O3/c1-25(21(27)15-28-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-29-22)14-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3/t19-,20-,22+/m1/s1.
What are the key properties of 2-(3,4-dichlorophenoxy)-N-methyl-N-[(5R,7R,8R)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide?
2-(3,4-dichlorophenoxy)-N-methyl-N-[(5R,7R,8R)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide has a molecular weight of 441.40 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenoxy)-N-methyl-N-[(5R,7R,8R)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide is sourced from PubChem (CID 18641708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).