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

C21H37Cl3N4O2 — CID 120801605

IUPAC2-amino-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(oxan-4-yl)acetamide;trihydrochloride
SMILESCCN1CCN(Cc2ccccc2CNC(=O)C(N)C2CCOCC2)CC1.Cl.Cl.Cl
InChIInChI=1S/C21H34N4O2.3ClH/c1-2-24-9-11-25(12-10-24)16-19-6-4-3-5-18(19)15-23-21(26)20(22)17-7-13-27-14-8-17;;;/h3-6,17,20H,2,7-16,22H2,1H3,(H,23,26);3*1H
InChIKeyRWRNCFFUCSCKFR-UHFFFAOYSA-N
MW483.91 g/mol
LogP2.46
Rot. Bonds7

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

2-amino-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(oxan-4-yl)acetamide;trihydrochloride (PubChem CID 120801605) has the molecular formula C21H37Cl3N4O2 and a molecular weight of 483.91 g/mol. Its IUPAC name is 2-amino-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(oxan-4-yl)acetamide;trihydrochloride.

Molecular Properties

Compound Name2-amino-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(oxan-4-yl)acetamide;trihydrochloride
PubChem CID120801605
Molecular FormulaC21H37Cl3N4O2
Molecular Weight483.91 g/mol
Exact Mass482.20
IUPAC Name2-amino-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(oxan-4-yl)acetamide;trihydrochloride
SMILESCCN1CCN(Cc2ccccc2CNC(=O)C(N)C2CCOCC2)CC1.Cl.Cl.Cl
InChIInChI=1S/C21H34N4O2.3ClH/c1-2-24-9-11-25(12-10-24)16-19-6-4-3-5-18(19)15-23-21(26)20(22)17-7-13-27-14-8-17;;;/h3-6,17,20H,2,7-16,22H2,1H3,(H,23,26);3*1H
InChIKeyRWRNCFFUCSCKFR-UHFFFAOYSA-N
XLogP2.46
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.91
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(oxan-4-yl)acetamide
CID 120801606
2-amino-N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-(oxan-4-yl)acetamide
CID 120799386
2-amino-N-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-(oxan-4-yl)acetamide
CID 120798074
2-amino-N-(naphthalen-1-ylmethyl)-2-(oxan-4-yl)acetamide;hydrochloride
CID 120786171
2-amino-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(oxan-4-yl)acetamide;trihydrochloride
CID 120801593
2-amino-N-benzyl-2-(oxan-4-yl)acetamide
CID 120782611
2-amino-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride
CID 120797085
2-amino-2-(oxan-4-yl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]acetamide;hydrochloride
CID 120785303
2-amino-2-(oxan-4-yl)-N-[(2-phenoxyphenyl)methyl]acetamide;hydrochloride
CID 120790435
2-amino-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-(oxan-4-yl)acetamide
CID 120785294
1-[(1R)-1-(oxan-4-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 99815147
2-amino-2-(oxan-4-yl)-N-[(2-phenoxyphenyl)methyl]acetamide
CID 120790436

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(oxan-4-yl)acetamide;trihydrochloride?
The IUPAC name of 2-amino-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(oxan-4-yl)acetamide;trihydrochloride (CID 120801605) is 2-amino-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(oxan-4-yl)acetamide;trihydrochloride.
What is the SMILES notation for 2-amino-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(oxan-4-yl)acetamide;trihydrochloride?
The canonical SMILES for 2-amino-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(oxan-4-yl)acetamide;trihydrochloride is CCN1CCN(Cc2ccccc2CNC(=O)C(N)C2CCOCC2)CC1.Cl.Cl.Cl.
What is the InChIKey of 2-amino-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(oxan-4-yl)acetamide;trihydrochloride?
The InChIKey is RWRNCFFUCSCKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2.3ClH/c1-2-24-9-11-25(12-10-24)16-19-6-4-3-5-18(19)15-23-21(26)20(22)17-7-13-27-14-8-17;;;/h3-6,17,20H,2,7-16,22H2,1H3,(H,23,26);3*1H.
What are the key properties of 2-amino-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(oxan-4-yl)acetamide;trihydrochloride?
2-amino-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(oxan-4-yl)acetamide;trihydrochloride has a molecular weight of 483.91 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(oxan-4-yl)acetamide;trihydrochloride is sourced from PubChem (CID 120801605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).