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

C21H29Cl2N3O2 — CID 119872304

IUPAC2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2-phenylacetamide;dihydrochloride
SMILESCl.Cl.NC(C(=O)Nc1cccc(CN2CCC(CO)CC2)c1)c1ccccc1
InChIInChI=1S/C21H27N3O2.2ClH/c22-20(18-6-2-1-3-7-18)21(26)23-19-8-4-5-17(13-19)14-24-11-9-16(15-25)10-12-24;;/h1-8,13,16,20,25H,9-12,14-15,22H2,(H,23,26);2*1H
InChIKeyZYPFRUULOVHLPI-UHFFFAOYSA-N
MW426.39 g/mol
LogP3.37
Rot. Bonds6

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

2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2-phenylacetamide;dihydrochloride (PubChem CID 119872304) has the molecular formula C21H29Cl2N3O2 and a molecular weight of 426.39 g/mol. Its IUPAC name is 2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2-phenylacetamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2-phenylacetamide;dihydrochloride
PubChem CID119872304
Molecular FormulaC21H29Cl2N3O2
Molecular Weight426.39 g/mol
Exact Mass425.16
IUPAC Name2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2-phenylacetamide;dihydrochloride
SMILESCl.Cl.NC(C(=O)Nc1cccc(CN2CCC(CO)CC2)c1)c1ccccc1
InChIInChI=1S/C21H27N3O2.2ClH/c22-20(18-6-2-1-3-7-18)21(26)23-19-8-4-5-17(13-19)14-24-11-9-16(15-25)10-12-24;;/h1-8,13,16,20,25H,9-12,14-15,22H2,(H,23,26);2*1H
InChIKeyZYPFRUULOVHLPI-UHFFFAOYSA-N
XLogP3.37
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(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
2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2-phenylpropanamide;dihydrochloride
CID 120596313
4-(aminomethyl)-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]benzamide
CID 119872345
2-amino-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-phenylacetamide
CID 119844839
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
3-[(1R)-1-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]ethyl]phenol
CID 124627981
N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-3-pyrazol-1-ylpropanamide
CID 71916687
1-[[3-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 119853121
1-[[3-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]amino]phenyl]methyl]piperidine-4-carboxamide
CID 56504793

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2-phenylacetamide;dihydrochloride?
The IUPAC name of 2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2-phenylacetamide;dihydrochloride (CID 119872304) is 2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2-phenylacetamide;dihydrochloride.
What is the SMILES notation for 2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2-phenylacetamide;dihydrochloride?
The canonical SMILES for 2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2-phenylacetamide;dihydrochloride is Cl.Cl.NC(C(=O)Nc1cccc(CN2CCC(CO)CC2)c1)c1ccccc1.
What is the InChIKey of 2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2-phenylacetamide;dihydrochloride?
The InChIKey is ZYPFRUULOVHLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2.2ClH/c22-20(18-6-2-1-3-7-18)21(26)23-19-8-4-5-17(13-19)14-24-11-9-16(15-25)10-12-24;;/h1-8,13,16,20,25H,9-12,14-15,22H2,(H,23,26);2*1H.
What are the key properties of 2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2-phenylacetamide;dihydrochloride?
2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2-phenylacetamide;dihydrochloride has a molecular weight of 426.39 g/mol, XLogP of 3.37, 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-phenylacetamide;dihydrochloride is sourced from PubChem (CID 119872304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).