N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(2-chloro-5-methylphenoxy)methyl]-3-hydroxypiperidin-1-yl]acetamide

C23H27ClN2O5 — CID 132767208

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(2-chloro-5-methylphenoxy)methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESCc1ccc(Cl)c(OCC2(O)CCCN(CC(=O)NCc3ccc4c(c3)OCO4)C2)c1
InChIInChI=1S/C23H27ClN2O5/c1-16-3-5-18(24)20(9-16)29-14-23(28)7-2-8-26(13-23)12-22(27)25-11-17-4-6-19-21(10-17)31-15-30-19/h3-6,9-10,28H,2,7-8,11-15H2,1H3,(H,25,27)
InChIKeyYUDJYDCPYZOIEJ-UHFFFAOYSA-N
MW446.93 g/mol
LogP2.90
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(2-chloro-5-methylphenoxy)methyl]-3-hydroxypiperidin-1-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(2-chloro-5-methylphenoxy)methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 132767208) has the molecular formula C23H27ClN2O5 and a molecular weight of 446.93 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(2-chloro-5-methylphenoxy)methyl]-3-hydroxypiperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(2-chloro-5-methylphenoxy)methyl]-3-hydroxypiperidin-1-yl]acetamide
PubChem CID132767208
Molecular FormulaC23H27ClN2O5
Molecular Weight446.93 g/mol
Exact Mass446.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(2-chloro-5-methylphenoxy)methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESCc1ccc(Cl)c(OCC2(O)CCCN(CC(=O)NCc3ccc4c(c3)OCO4)C2)c1
InChIInChI=1S/C23H27ClN2O5/c1-16-3-5-18(24)20(9-16)29-14-23(28)7-2-8-26(13-23)12-22(27)25-11-17-4-6-19-21(10-17)31-15-30-19/h3-6,9-10,28H,2,7-8,11-15H2,1H3,(H,25,27)
InChIKeyYUDJYDCPYZOIEJ-UHFFFAOYSA-N
XLogP2.90
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.93
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[(2-chloro-5-methylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 132766579
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 9326599
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 2812444
2-[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 132766405
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975205
tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171701509
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]acetamide
CID 41090754
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 8720971
N-(1,3-benzodioxol-5-ylmethyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8992902
2-(azocan-1-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide
CID 91829779
tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 34196458
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetamide
CID 8899813

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(2-chloro-5-methylphenoxy)methyl]-3-hydroxypiperidin-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(2-chloro-5-methylphenoxy)methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 132767208) is N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(2-chloro-5-methylphenoxy)methyl]-3-hydroxypiperidin-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(2-chloro-5-methylphenoxy)methyl]-3-hydroxypiperidin-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(2-chloro-5-methylphenoxy)methyl]-3-hydroxypiperidin-1-yl]acetamide is Cc1ccc(Cl)c(OCC2(O)CCCN(CC(=O)NCc3ccc4c(c3)OCO4)C2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(2-chloro-5-methylphenoxy)methyl]-3-hydroxypiperidin-1-yl]acetamide?
The InChIKey is YUDJYDCPYZOIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O5/c1-16-3-5-18(24)20(9-16)29-14-23(28)7-2-8-26(13-23)12-22(27)25-11-17-4-6-19-21(10-17)31-15-30-19/h3-6,9-10,28H,2,7-8,11-15H2,1H3,(H,25,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(2-chloro-5-methylphenoxy)methyl]-3-hydroxypiperidin-1-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(2-chloro-5-methylphenoxy)methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 446.93 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(2-chloro-5-methylphenoxy)methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 132767208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).