N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-benzylpiperidin-1-yl)propanamide;dihydrochloride

C22H29Cl2N3O3 — CID 119618488

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-2-(4-benzylpiperidin-1-yl)propanamide;dihydrochloride
SMILESCC(C(=O)Nc1cc2c(cc1N)OCO2)N1CCC(Cc2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C22H27N3O3.2ClH/c1-15(22(26)24-19-13-21-20(12-18(19)23)27-14-28-21)25-9-7-17(8-10-25)11-16-5-3-2-4-6-16;;/h2-6,12-13,15,17H,7-11,14,23H2,1H3,(H,24,26);2*1H
InChIKeySPNPTZIBKFNYEC-UHFFFAOYSA-N
MW454.40 g/mol
LogP4.12
Rot. Bonds5

About N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-benzylpiperidin-1-yl)propanamide;dihydrochloride

N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-benzylpiperidin-1-yl)propanamide;dihydrochloride (PubChem CID 119618488) has the molecular formula C22H29Cl2N3O3 and a molecular weight of 454.40 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-benzylpiperidin-1-yl)propanamide;dihydrochloride.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-2-(4-benzylpiperidin-1-yl)propanamide;dihydrochloride
PubChem CID119618488
Molecular FormulaC22H29Cl2N3O3
Molecular Weight454.40 g/mol
Exact Mass453.16
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-2-(4-benzylpiperidin-1-yl)propanamide;dihydrochloride
SMILESCC(C(=O)Nc1cc2c(cc1N)OCO2)N1CCC(Cc2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C22H27N3O3.2ClH/c1-15(22(26)24-19-13-21-20(12-18(19)23)27-14-28-21)25-9-7-17(8-10-25)11-16-5-3-2-4-6-16;;/h2-6,12-13,15,17H,7-11,14,23H2,1H3,(H,24,26);2*1H
InChIKeySPNPTZIBKFNYEC-UHFFFAOYSA-N
XLogP4.12
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-benzylpiperidin-1-yl)-N-(2,4-difluorophenyl)propanamide
CID 9430606
N-(3-amino-4-methoxyphenyl)-2-(4-benzylpiperidin-1-yl)propanamide
CID 119419687
2-(4-benzylpiperidin-1-yl)propanoic acid
CID 20986530
N-(2-aminoethyl)-2-(4-benzylpiperidin-1-yl)propanamide
CID 119383721
(2S)-2-(4-benzylpiperidin-1-yl)-N-ethylpropanamide
CID 93328769
N-(6-amino-1,3-benzodioxol-5-yl)-3-cyclopentyl-2-methylpropanamide;hydrochloride
CID 119618365
N-(3-acetylphenyl)-2-(4-benzylpiperidin-1-yl)propanamide
CID 84868889
2-(4-benzylpiperidin-1-yl)-N-[2-(methylamino)ethyl]propanamide;dihydrochloride
CID 119502046
N-(4-amino-2-chlorophenyl)-2-(4-ethylpiperidin-1-yl)propanamide
CID 61421371
(2R)-2-(4-benzylpiperidin-1-yl)-N-(4-cyanophenyl)propanamide
CID 2654181
2-(4-benzylpiperidin-1-yl)-1-phenylpropan-1-one
CID 45258253
(2R)-2-(4-benzylpiperidin-1-yl)-N-(3-cyanophenyl)propanamide
CID 2535656

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-benzylpiperidin-1-yl)propanamide;dihydrochloride?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-benzylpiperidin-1-yl)propanamide;dihydrochloride (CID 119618488) is N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-benzylpiperidin-1-yl)propanamide;dihydrochloride.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-benzylpiperidin-1-yl)propanamide;dihydrochloride?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-benzylpiperidin-1-yl)propanamide;dihydrochloride is CC(C(=O)Nc1cc2c(cc1N)OCO2)N1CCC(Cc2ccccc2)CC1.Cl.Cl.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-benzylpiperidin-1-yl)propanamide;dihydrochloride?
The InChIKey is SPNPTZIBKFNYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3.2ClH/c1-15(22(26)24-19-13-21-20(12-18(19)23)27-14-28-21)25-9-7-17(8-10-25)11-16-5-3-2-4-6-16;;/h2-6,12-13,15,17H,7-11,14,23H2,1H3,(H,24,26);2*1H.
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-benzylpiperidin-1-yl)propanamide;dihydrochloride?
N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-benzylpiperidin-1-yl)propanamide;dihydrochloride has a molecular weight of 454.40 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-benzylpiperidin-1-yl)propanamide;dihydrochloride is sourced from PubChem (CID 119618488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).