5-amino-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylbenzamide;dihydrochloride

C22H31Cl2N3O2 — CID 120639768

IUPAC5-amino-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylbenzamide;dihydrochloride
SMILESCOc1ccc(C(CNC(=O)c2cc(N)ccc2C)N2CCCCC2)cc1.Cl.Cl
InChIInChI=1S/C22H29N3O2.2ClH/c1-16-6-9-18(23)14-20(16)22(26)24-15-21(25-12-4-3-5-13-25)17-7-10-19(27-2)11-8-17;;/h6-11,14,21H,3-5,12-13,15,23H2,1-2H3,(H,24,26);2*1H
InChIKeyNSPKBYNAJDKHGX-UHFFFAOYSA-N
MW440.42 g/mol
LogP4.39
Rot. Bonds6

About 5-amino-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylbenzamide;dihydrochloride

5-amino-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylbenzamide;dihydrochloride (PubChem CID 120639768) has the molecular formula C22H31Cl2N3O2 and a molecular weight of 440.42 g/mol. Its IUPAC name is 5-amino-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylbenzamide;dihydrochloride.

Molecular Properties

Compound Name5-amino-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylbenzamide;dihydrochloride
PubChem CID120639768
Molecular FormulaC22H31Cl2N3O2
Molecular Weight440.42 g/mol
Exact Mass439.18
IUPAC Name5-amino-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylbenzamide;dihydrochloride
SMILESCOc1ccc(C(CNC(=O)c2cc(N)ccc2C)N2CCCCC2)cc1.Cl.Cl
InChIInChI=1S/C22H29N3O2.2ClH/c1-16-6-9-18(23)14-20(16)22(26)24-15-21(25-12-4-3-5-13-25)17-7-10-19(27-2)11-8-17;;/h6-11,14,21H,3-5,12-13,15,23H2,1-2H3,(H,24,26);2*1H
InChIKeyNSPKBYNAJDKHGX-UHFFFAOYSA-N
XLogP4.39
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-5-sulfamoylbenzamide
CID 27772015
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 43006589
N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 41155776
N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2,4-dimethylbenzamide
CID 25486072
N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2,3-dimethylbenzamide
CID 35047300
2,4-dimethoxy-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
CID 9119908
2-bromo-5-methoxy-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
CID 35046513
5-amino-2-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 120646001
N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 31404566
N-[(2R)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-4-methoxybenzamide
CID 34954942
3-fluoro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylbenzamide
CID 24544219
N-[3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-oxopropyl]-2-methylbenzamide
CID 24544210

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylbenzamide;dihydrochloride?
The IUPAC name of 5-amino-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylbenzamide;dihydrochloride (CID 120639768) is 5-amino-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylbenzamide;dihydrochloride.
What is the SMILES notation for 5-amino-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylbenzamide;dihydrochloride?
The canonical SMILES for 5-amino-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylbenzamide;dihydrochloride is COc1ccc(C(CNC(=O)c2cc(N)ccc2C)N2CCCCC2)cc1.Cl.Cl.
What is the InChIKey of 5-amino-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylbenzamide;dihydrochloride?
The InChIKey is NSPKBYNAJDKHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2.2ClH/c1-16-6-9-18(23)14-20(16)22(26)24-15-21(25-12-4-3-5-13-25)17-7-10-19(27-2)11-8-17;;/h6-11,14,21H,3-5,12-13,15,23H2,1-2H3,(H,24,26);2*1H.
What are the key properties of 5-amino-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylbenzamide;dihydrochloride?
5-amino-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylbenzamide;dihydrochloride has a molecular weight of 440.42 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylbenzamide;dihydrochloride is sourced from PubChem (CID 120639768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).