2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride

C17H28Cl2FN3O2 — CID 119833145

IUPAC2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride
SMILESCCCC(N)C(=O)N1CCN(Cc2cc(F)ccc2OC)CC1.Cl.Cl
InChIInChI=1S/C17H26FN3O2.2ClH/c1-3-4-15(19)17(22)21-9-7-20(8-10-21)12-13-11-14(18)5-6-16(13)23-2;;/h5-6,11,15H,3-4,7-10,12,19H2,1-2H3;2*1H
InChIKeyNXMBKCYFLOPBDU-UHFFFAOYSA-N
MW396.33 g/mol
LogP2.45
Rot. Bonds6

About 2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride

2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride (PubChem CID 119833145) has the molecular formula C17H28Cl2FN3O2 and a molecular weight of 396.33 g/mol. Its IUPAC name is 2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride.

Molecular Properties

Compound Name2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride
PubChem CID119833145
Molecular FormulaC17H28Cl2FN3O2
Molecular Weight396.33 g/mol
Exact Mass395.15
IUPAC Name2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride
SMILESCCCC(N)C(=O)N1CCN(Cc2cc(F)ccc2OC)CC1.Cl.Cl
InChIInChI=1S/C17H26FN3O2.2ClH/c1-3-4-15(19)17(22)21-9-7-20(8-10-21)12-13-11-14(18)5-6-16(13)23-2;;/h5-6,11,15H,3-4,7-10,12,19H2,1-2H3;2*1H
InChIKeyNXMBKCYFLOPBDU-UHFFFAOYSA-N
XLogP2.45
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 119833164
2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 98023481
1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one
CID 119833182
4-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride
CID 120594750
(2S)-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpentan-1-one
CID 95605150
(2R)-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpentan-1-one
CID 95605149
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-pentylpiperazine
CID 112802116
[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-iodophenyl)methanone
CID 31792217
N-[(2S)-butan-2-yl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9436232
2-amino-1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 119300870
(2S)-2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
CID 119876162
(2S)-2-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 119843709

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride?
The IUPAC name of 2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride (CID 119833145) is 2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride.
What is the SMILES notation for 2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride?
The canonical SMILES for 2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride is CCCC(N)C(=O)N1CCN(Cc2cc(F)ccc2OC)CC1.Cl.Cl.
What is the InChIKey of 2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride?
The InChIKey is NXMBKCYFLOPBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O2.2ClH/c1-3-4-15(19)17(22)21-9-7-20(8-10-21)12-13-11-14(18)5-6-16(13)23-2;;/h5-6,11,15H,3-4,7-10,12,19H2,1-2H3;2*1H.
What are the key properties of 2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride?
2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride has a molecular weight of 396.33 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride is sourced from PubChem (CID 119833145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).