acetonitrile;N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-2-(2,3-dimethylphenoxy)acetamide;hydrochloride

C25H33Cl2N3O2 — CID 175662902

IUPACacetonitrile;N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-2-(2,3-dimethylphenoxy)acetamide;hydrochloride
SMILESCC#N.Cc1cccc(OCC(=O)NCC(c2ccccc2Cl)N2CCCCC2)c1C.Cl
InChIInChI=1S/C23H29ClN2O2.C2H3N.ClH/c1-17-9-8-12-22(18(17)2)28-16-23(27)25-15-21(26-13-6-3-7-14-26)19-10-4-5-11-20(19)24;1-2-3;/h4-5,8-12,21H,3,6-7,13-16H2,1-2H3,(H,25,27);1H3;1H
InChIKeyMTCQNMQFIMUAGV-UHFFFAOYSA-N
MW478.46 g/mol
LogP5.63
Rot. Bonds7

About acetonitrile;N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-2-(2,3-dimethylphenoxy)acetamide;hydrochloride

acetonitrile;N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-2-(2,3-dimethylphenoxy)acetamide;hydrochloride (PubChem CID 175662902) has the molecular formula C25H33Cl2N3O2 and a molecular weight of 478.46 g/mol. Its IUPAC name is acetonitrile;N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-2-(2,3-dimethylphenoxy)acetamide;hydrochloride.

Molecular Properties

Compound Nameacetonitrile;N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-2-(2,3-dimethylphenoxy)acetamide;hydrochloride
PubChem CID175662902
Molecular FormulaC25H33Cl2N3O2
Molecular Weight478.46 g/mol
Exact Mass477.19
IUPAC Nameacetonitrile;N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-2-(2,3-dimethylphenoxy)acetamide;hydrochloride
SMILESCC#N.Cc1cccc(OCC(=O)NCC(c2ccccc2Cl)N2CCCCC2)c1C.Cl
InChIInChI=1S/C23H29ClN2O2.C2H3N.ClH/c1-17-9-8-12-22(18(17)2)28-16-23(27)25-15-21(26-13-6-3-7-14-26)19-10-4-5-11-20(19)24;1-2-3;/h4-5,8-12,21H,3,6-7,13-16H2,1-2H3,(H,25,27);1H3;1H
InChIKeyMTCQNMQFIMUAGV-UHFFFAOYSA-N
XLogP5.63
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.46
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-2-(2,3-dimethylphenoxy)acetamide
CID 35043945
N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-(2,3-dimethylphenoxy)acetamide
CID 17014091
N-[(2R)-2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-2-(4-methylphenoxy)acetamide
CID 35043345
2-(2-methoxyphenoxy)-N-[2-(2-methylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 112506458
2-(2,3-dimethylphenoxy)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]acetamide
CID 23607196
N-[(2S)-2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-2-(4-ethylphenoxy)acetamide
CID 35043337
N-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-2-(2,3-dimethylphenoxy)acetamide;hydrochloride
CID 52985111
acetonitrile;tris(N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]thiophene-2-carboxamide);trihydrochloride
CID 175662898
N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-(2-methylphenoxy)acetamide
CID 26834283
N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-2-phenylacetamide;hydrochloride
CID 52984684
2-(2-chlorophenoxy)-N-[(2S)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]acetamide
CID 26834691
N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-(4-methylphenoxy)acetamide;hydrochloride
CID 52985007

Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-2-(2,3-dimethylphenoxy)acetamide;hydrochloride?
The IUPAC name of acetonitrile;N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-2-(2,3-dimethylphenoxy)acetamide;hydrochloride (CID 175662902) is acetonitrile;N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-2-(2,3-dimethylphenoxy)acetamide;hydrochloride.
What is the SMILES notation for acetonitrile;N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-2-(2,3-dimethylphenoxy)acetamide;hydrochloride?
The canonical SMILES for acetonitrile;N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-2-(2,3-dimethylphenoxy)acetamide;hydrochloride is CC#N.Cc1cccc(OCC(=O)NCC(c2ccccc2Cl)N2CCCCC2)c1C.Cl.
What is the InChIKey of acetonitrile;N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-2-(2,3-dimethylphenoxy)acetamide;hydrochloride?
The InChIKey is MTCQNMQFIMUAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O2.C2H3N.ClH/c1-17-9-8-12-22(18(17)2)28-16-23(27)25-15-21(26-13-6-3-7-14-26)19-10-4-5-11-20(19)24;1-2-3;/h4-5,8-12,21H,3,6-7,13-16H2,1-2H3,(H,25,27);1H3;1H.
What are the key properties of acetonitrile;N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-2-(2,3-dimethylphenoxy)acetamide;hydrochloride?
acetonitrile;N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-2-(2,3-dimethylphenoxy)acetamide;hydrochloride has a molecular weight of 478.46 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-2-(2,3-dimethylphenoxy)acetamide;hydrochloride is sourced from PubChem (CID 175662902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).