2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2-phenylpropanamide;dihydrochloride

C22H31Cl2N3O2 — CID 120596313

IUPAC2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2-phenylpropanamide;dihydrochloride
SMILESCC(N)(C(=O)Nc1cccc(CN2CCC(CO)CC2)c1)c1ccccc1.Cl.Cl
InChIInChI=1S/C22H29N3O2.2ClH/c1-22(23,19-7-3-2-4-8-19)21(27)24-20-9-5-6-18(14-20)15-25-12-10-17(16-26)11-13-25;;/h2-9,14,17,26H,10-13,15-16,23H2,1H3,(H,24,27);2*1H
InChIKeyZDSNVRDXBJBMSY-UHFFFAOYSA-N
MW440.42 g/mol
LogP3.55
Rot. Bonds6

About 2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2-phenylpropanamide;dihydrochloride

2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2-phenylpropanamide;dihydrochloride (PubChem CID 120596313) has the molecular formula C22H31Cl2N3O2 and a molecular weight of 440.42 g/mol. Its IUPAC name is 2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2-phenylpropanamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2-phenylpropanamide;dihydrochloride
PubChem CID120596313
Molecular FormulaC22H31Cl2N3O2
Molecular Weight440.42 g/mol
Exact Mass439.18
IUPAC Name2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2-phenylpropanamide;dihydrochloride
SMILESCC(N)(C(=O)Nc1cccc(CN2CCC(CO)CC2)c1)c1ccccc1.Cl.Cl
InChIInChI=1S/C22H29N3O2.2ClH/c1-22(23,19-7-3-2-4-8-19)21(27)24-20-9-5-6-18(14-20)15-25-12-10-17(16-26)11-13-25;;/h2-9,14,17,26H,10-13,15-16,23H2,1H3,(H,24,27);2*1H
InChIKeyZDSNVRDXBJBMSY-UHFFFAOYSA-N
XLogP3.55
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2-phenylacetamide;dihydrochloride
CID 119872304
(2S)-2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-3-methylbutanamide
CID 119872351
N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]cyclobutanecarboxamide
CID 110921226
4-(aminomethyl)-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]benzamide
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2-fluoro-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]benzamide
CID 110921235
3-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]benzamide
CID 119872361
N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-(methylamino)butanamide
CID 119872315
2-amino-N-[3-(diethylaminomethyl)phenyl]-2-phenylpropanamide
CID 120595517
2-amino-N-[3-(4-methylpiperidin-1-yl)phenyl]-2-phenylpropanamide
CID 120597159
1-[[3-(3,3-dimethylbutanoylamino)phenyl]methyl]piperidine-4-carboxylic acid
CID 118521952
N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-6-methyl-3,4-dihydro-2H-pyran-5-carboxamide
CID 109478335
2-amino-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2-phenylpropanamide;hydrochloride
CID 120588334

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2-phenylpropanamide;dihydrochloride?
The IUPAC name of 2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2-phenylpropanamide;dihydrochloride (CID 120596313) is 2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2-phenylpropanamide;dihydrochloride.
What is the SMILES notation for 2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2-phenylpropanamide;dihydrochloride?
The canonical SMILES for 2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2-phenylpropanamide;dihydrochloride is CC(N)(C(=O)Nc1cccc(CN2CCC(CO)CC2)c1)c1ccccc1.Cl.Cl.
What is the InChIKey of 2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2-phenylpropanamide;dihydrochloride?
The InChIKey is ZDSNVRDXBJBMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2.2ClH/c1-22(23,19-7-3-2-4-8-19)21(27)24-20-9-5-6-18(14-20)15-25-12-10-17(16-26)11-13-25;;/h2-9,14,17,26H,10-13,15-16,23H2,1H3,(H,24,27);2*1H.
What are the key properties of 2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2-phenylpropanamide;dihydrochloride?
2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2-phenylpropanamide;dihydrochloride has a molecular weight of 440.42 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2-phenylpropanamide;dihydrochloride is sourced from PubChem (CID 120596313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).