2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide;trihydrochloride

C19H33Cl3N4O2 — CID 120801639

IUPAC2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide;trihydrochloride
SMILESCN1CCN(Cc2cccc(NC(=O)C(N)C3CCOCC3)c2)CC1.Cl.Cl.Cl
InChIInChI=1S/C19H30N4O2.3ClH/c1-22-7-9-23(10-8-22)14-15-3-2-4-17(13-15)21-19(24)18(20)16-5-11-25-12-6-16;;;/h2-4,13,16,18H,5-12,14,20H2,1H3,(H,21,24);3*1H
InChIKeyMPHJUULIFYAWJN-UHFFFAOYSA-N
MW455.86 g/mol
LogP2.39
Rot. Bonds5

About 2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide;trihydrochloride

2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide;trihydrochloride (PubChem CID 120801639) has the molecular formula C19H33Cl3N4O2 and a molecular weight of 455.86 g/mol. Its IUPAC name is 2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide;trihydrochloride.

Molecular Properties

Compound Name2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide;trihydrochloride
PubChem CID120801639
Molecular FormulaC19H33Cl3N4O2
Molecular Weight455.86 g/mol
Exact Mass454.17
IUPAC Name2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide;trihydrochloride
SMILESCN1CCN(Cc2cccc(NC(=O)C(N)C3CCOCC3)c2)CC1.Cl.Cl.Cl
InChIInChI=1S/C19H30N4O2.3ClH/c1-22-7-9-23(10-8-22)14-15-3-2-4-17(13-15)21-19(24)18(20)16-5-11-25-12-6-16;;;/h2-4,13,16,18H,5-12,14,20H2,1H3,(H,21,24);3*1H
InChIKeyMPHJUULIFYAWJN-UHFFFAOYSA-N
XLogP2.39
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.86
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-(3-ethylphenyl)-2-(oxan-4-yl)acetamide;hydrochloride
CID 120783163
2-amino-N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride
CID 120801241
2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-phenylpropanamide
CID 119902578
N-(3-acetamidophenyl)-2-amino-2-(oxan-4-yl)acetamide;hydrochloride
CID 120782773
2-amino-N-(3-methylphenyl)-2-(oxan-4-yl)acetamide
CID 120782660
2-amino-N-[3-(tert-butylsulfamoylmethyl)phenyl]-2-(oxan-4-yl)acetamide
CID 120789988
2-amino-2-(oxan-4-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide;dihydrochloride
CID 120798427
2-amino-2-(oxan-4-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 120784140
2-amino-N-(3-chlorophenyl)-2-(oxan-4-yl)acetamide
CID 120782718
2-amino-2-(oxan-4-yl)-N-[3-(propylsulfonylamino)phenyl]acetamide
CID 120794168
2-amino-2-(oxan-4-yl)-N-[3-(2-phenylethoxymethyl)phenyl]acetamide
CID 120790252
2-cyclopentyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide
CID 60580220

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide;trihydrochloride?
The IUPAC name of 2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide;trihydrochloride (CID 120801639) is 2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide;trihydrochloride.
What is the SMILES notation for 2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide;trihydrochloride?
The canonical SMILES for 2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide;trihydrochloride is CN1CCN(Cc2cccc(NC(=O)C(N)C3CCOCC3)c2)CC1.Cl.Cl.Cl.
What is the InChIKey of 2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide;trihydrochloride?
The InChIKey is MPHJUULIFYAWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2.3ClH/c1-22-7-9-23(10-8-22)14-15-3-2-4-17(13-15)21-19(24)18(20)16-5-11-25-12-6-16;;;/h2-4,13,16,18H,5-12,14,20H2,1H3,(H,21,24);3*1H.
What are the key properties of 2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide;trihydrochloride?
2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide;trihydrochloride has a molecular weight of 455.86 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide;trihydrochloride is sourced from PubChem (CID 120801639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).