N-(2-cycloheptylpyrazolidin-3-yl)-N-[(3-cycloheptylthiolan-2-yl)methyl]-2-(2-hydroxy-4-methylphenoxy)acetamide

C31H49N3O3S — CID 123632474

IUPACN-(2-cycloheptylpyrazolidin-3-yl)-N-[(3-cycloheptylthiolan-2-yl)methyl]-2-(2-hydroxy-4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)N(CC2SCCC2C2CCCCCC2)C2CCNN2C2CCCCCC2)c(O)c1
InChIInChI=1S/C31H49N3O3S/c1-23-14-15-28(27(35)20-23)37-22-31(36)33(30-16-18-32-34(30)25-12-8-4-5-9-13-25)21-29-26(17-19-38-29)24-10-6-2-3-7-11-24/h14-15,20,24-26,29-30,32,35H,2-13,16-19,21-22H2,1H3
InChIKeyZAVGAAUOZCFTOS-UHFFFAOYSA-N
MW543.82 g/mol
LogP6.26
Rot. Bonds8

About N-(2-cycloheptylpyrazolidin-3-yl)-N-[(3-cycloheptylthiolan-2-yl)methyl]-2-(2-hydroxy-4-methylphenoxy)acetamide

N-(2-cycloheptylpyrazolidin-3-yl)-N-[(3-cycloheptylthiolan-2-yl)methyl]-2-(2-hydroxy-4-methylphenoxy)acetamide (PubChem CID 123632474) has the molecular formula C31H49N3O3S and a molecular weight of 543.82 g/mol. Its IUPAC name is N-(2-cycloheptylpyrazolidin-3-yl)-N-[(3-cycloheptylthiolan-2-yl)methyl]-2-(2-hydroxy-4-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-(2-cycloheptylpyrazolidin-3-yl)-N-[(3-cycloheptylthiolan-2-yl)methyl]-2-(2-hydroxy-4-methylphenoxy)acetamide
PubChem CID123632474
Molecular FormulaC31H49N3O3S
Molecular Weight543.82 g/mol
Exact Mass543.35
IUPAC NameN-(2-cycloheptylpyrazolidin-3-yl)-N-[(3-cycloheptylthiolan-2-yl)methyl]-2-(2-hydroxy-4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)N(CC2SCCC2C2CCCCCC2)C2CCNN2C2CCCCCC2)c(O)c1
InChIInChI=1S/C31H49N3O3S/c1-23-14-15-28(27(35)20-23)37-22-31(36)33(30-16-18-32-34(30)25-12-8-4-5-9-13-25)21-29-26(17-19-38-29)24-10-6-2-3-7-11-24/h14-15,20,24-26,29-30,32,35H,2-13,16-19,21-22H2,1H3
InChIKeyZAVGAAUOZCFTOS-UHFFFAOYSA-N
XLogP6.26
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.82
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-cyclononylthiolan-2-yl)methyl]-N-ethyl-2-(2-methylphenoxy)acetamide
CID 138547706
N-cyclobutyl-2-(2,4-dimethylphenoxy)-N-(2-hydroxyethyl)acetamide
CID 102684250
ethyl 2-(2-hydroxy-4-methylphenoxy)acetate
CID 67510779
2-(2-amino-4-methylphenoxy)-N-cyclopropyl-N-ethylacetamide
CID 54957478
2-(2-methoxy-4-methylphenoxy)-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119553158
N-cyclopropyl-N-methyl-2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 63323656
N-cyclopropyl-2-(2,5-dimethylphenoxy)-N-methylacetamide
CID 113222109
N-cyclopropyl-N-ethyl-2-(2-fluoro-5-methylphenoxy)acetamide
CID 64854538
2-(2-amino-5-methylphenoxy)-N-cyclopropyl-N-ethylacetamide
CID 54957324
2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-5-methylbenzoic acid
CID 61488849
N-(cyclohexylmethyl)-N-ethyl-2-(4-methylphenoxy)acetamide
CID 67511309
N-cyclopropyl-2-hydroxy-4-methyl-N-(piperidin-2-ylmethyl)benzamide
CID 106627042

Frequently Asked Questions

What is the IUPAC name of N-(2-cycloheptylpyrazolidin-3-yl)-N-[(3-cycloheptylthiolan-2-yl)methyl]-2-(2-hydroxy-4-methylphenoxy)acetamide?
The IUPAC name of N-(2-cycloheptylpyrazolidin-3-yl)-N-[(3-cycloheptylthiolan-2-yl)methyl]-2-(2-hydroxy-4-methylphenoxy)acetamide (CID 123632474) is N-(2-cycloheptylpyrazolidin-3-yl)-N-[(3-cycloheptylthiolan-2-yl)methyl]-2-(2-hydroxy-4-methylphenoxy)acetamide.
What is the SMILES notation for N-(2-cycloheptylpyrazolidin-3-yl)-N-[(3-cycloheptylthiolan-2-yl)methyl]-2-(2-hydroxy-4-methylphenoxy)acetamide?
The canonical SMILES for N-(2-cycloheptylpyrazolidin-3-yl)-N-[(3-cycloheptylthiolan-2-yl)methyl]-2-(2-hydroxy-4-methylphenoxy)acetamide is Cc1ccc(OCC(=O)N(CC2SCCC2C2CCCCCC2)C2CCNN2C2CCCCCC2)c(O)c1.
What is the InChIKey of N-(2-cycloheptylpyrazolidin-3-yl)-N-[(3-cycloheptylthiolan-2-yl)methyl]-2-(2-hydroxy-4-methylphenoxy)acetamide?
The InChIKey is ZAVGAAUOZCFTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N3O3S/c1-23-14-15-28(27(35)20-23)37-22-31(36)33(30-16-18-32-34(30)25-12-8-4-5-9-13-25)21-29-26(17-19-38-29)24-10-6-2-3-7-11-24/h14-15,20,24-26,29-30,32,35H,2-13,16-19,21-22H2,1H3.
What are the key properties of N-(2-cycloheptylpyrazolidin-3-yl)-N-[(3-cycloheptylthiolan-2-yl)methyl]-2-(2-hydroxy-4-methylphenoxy)acetamide?
N-(2-cycloheptylpyrazolidin-3-yl)-N-[(3-cycloheptylthiolan-2-yl)methyl]-2-(2-hydroxy-4-methylphenoxy)acetamide has a molecular weight of 543.82 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cycloheptylpyrazolidin-3-yl)-N-[(3-cycloheptylthiolan-2-yl)methyl]-2-(2-hydroxy-4-methylphenoxy)acetamide is sourced from PubChem (CID 123632474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).