N-[[1-(3-amino-3-phenylpropanoyl)piperidin-2-yl]methyl]benzamide;hydrochloride

C22H28ClN3O2 — CID 119951018

IUPACN-[[1-(3-amino-3-phenylpropanoyl)piperidin-2-yl]methyl]benzamide;hydrochloride
SMILESCl.NC(CC(=O)N1CCCCC1CNC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27N3O2.ClH/c23-20(17-9-3-1-4-10-17)15-21(26)25-14-8-7-13-19(25)16-24-22(27)18-11-5-2-6-12-18;/h1-6,9-12,19-20H,7-8,13-16,23H2,(H,24,27);1H
InChIKeyQIMMHYQREQORRS-UHFFFAOYSA-N
MW401.94 g/mol
LogP3.31
Rot. Bonds6

About N-[[1-(3-amino-3-phenylpropanoyl)piperidin-2-yl]methyl]benzamide;hydrochloride

N-[[1-(3-amino-3-phenylpropanoyl)piperidin-2-yl]methyl]benzamide;hydrochloride (PubChem CID 119951018) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is N-[[1-(3-amino-3-phenylpropanoyl)piperidin-2-yl]methyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[[1-(3-amino-3-phenylpropanoyl)piperidin-2-yl]methyl]benzamide;hydrochloride
PubChem CID119951018
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC NameN-[[1-(3-amino-3-phenylpropanoyl)piperidin-2-yl]methyl]benzamide;hydrochloride
SMILESCl.NC(CC(=O)N1CCCCC1CNC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27N3O2.ClH/c23-20(17-9-3-1-4-10-17)15-21(26)25-14-8-7-13-19(25)16-24-22(27)18-11-5-2-6-12-18;/h1-6,9-12,19-20H,7-8,13-16,23H2,(H,24,27);1H
InChIKeyQIMMHYQREQORRS-UHFFFAOYSA-N
XLogP3.31
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(4-aminobutanoyl)piperidin-2-yl]methyl]benzamide;hydrochloride
CID 119313514
(3S)-3-amino-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 124702264
3-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 107217788
(3R)-3-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 124700162
N-[[1-(3-aminocyclopentanecarbonyl)piperidin-2-yl]methyl]benzamide
CID 119766246
1-(3-amino-3-phenylpropanoyl)azepane-2-carboxylic acid
CID 64561727
5-[2-(benzamidomethyl)piperidine-1-carbonyl]pyrazine-2-carboxylic acid
CID 120690266
N-[[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-2-yl]methyl]benzamide
CID 120791374
3-amino-N-[[1-(4-oxo-4-phenylbutanoyl)piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579480
N-[1-(3-amino-3-phenylpropanoyl)piperidin-4-yl]benzamide
CID 119949242
3-amino-1-[2-(4-fluorophenyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 119952236
N-[2-[(2R)-1-(2,2-diphenylacetyl)piperidin-2-yl]ethyl]benzamide
CID 129455068

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-amino-3-phenylpropanoyl)piperidin-2-yl]methyl]benzamide;hydrochloride?
The IUPAC name of N-[[1-(3-amino-3-phenylpropanoyl)piperidin-2-yl]methyl]benzamide;hydrochloride (CID 119951018) is N-[[1-(3-amino-3-phenylpropanoyl)piperidin-2-yl]methyl]benzamide;hydrochloride.
What is the SMILES notation for N-[[1-(3-amino-3-phenylpropanoyl)piperidin-2-yl]methyl]benzamide;hydrochloride?
The canonical SMILES for N-[[1-(3-amino-3-phenylpropanoyl)piperidin-2-yl]methyl]benzamide;hydrochloride is Cl.NC(CC(=O)N1CCCCC1CNC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[[1-(3-amino-3-phenylpropanoyl)piperidin-2-yl]methyl]benzamide;hydrochloride?
The InChIKey is QIMMHYQREQORRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2.ClH/c23-20(17-9-3-1-4-10-17)15-21(26)25-14-8-7-13-19(25)16-24-22(27)18-11-5-2-6-12-18;/h1-6,9-12,19-20H,7-8,13-16,23H2,(H,24,27);1H.
What are the key properties of N-[[1-(3-amino-3-phenylpropanoyl)piperidin-2-yl]methyl]benzamide;hydrochloride?
N-[[1-(3-amino-3-phenylpropanoyl)piperidin-2-yl]methyl]benzamide;hydrochloride has a molecular weight of 401.94 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-amino-3-phenylpropanoyl)piperidin-2-yl]methyl]benzamide;hydrochloride is sourced from PubChem (CID 119951018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).