3-amino-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]butan-1-one;dihydrochloride

C17H29Cl2N3O2 — CID 119877620

IUPAC3-amino-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCOc1cccc(C(C)N2CCN(C(=O)CC(C)N)CC2)c1.Cl.Cl
InChIInChI=1S/C17H27N3O2.2ClH/c1-13(18)11-17(21)20-9-7-19(8-10-20)14(2)15-5-4-6-16(12-15)22-3;;/h4-6,12-14H,7-11,18H2,1-3H3;2*1H
InChIKeyFGQBTVJLJWTQJL-UHFFFAOYSA-N
MW378.34 g/mol
LogP2.48
Rot. Bonds5

About 3-amino-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]butan-1-one;dihydrochloride

3-amino-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]butan-1-one;dihydrochloride (PubChem CID 119877620) has the molecular formula C17H29Cl2N3O2 and a molecular weight of 378.34 g/mol. Its IUPAC name is 3-amino-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]butan-1-one;dihydrochloride
PubChem CID119877620
Molecular FormulaC17H29Cl2N3O2
Molecular Weight378.34 g/mol
Exact Mass377.16
IUPAC Name3-amino-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCOc1cccc(C(C)N2CCN(C(=O)CC(C)N)CC2)c1.Cl.Cl
InChIInChI=1S/C17H27N3O2.2ClH/c1-13(18)11-17(21)20-9-7-19(8-10-20)14(2)15-5-4-6-16(12-15)22-3;;/h4-6,12-14H,7-11,18H2,1-3H3;2*1H
InChIKeyFGQBTVJLJWTQJL-UHFFFAOYSA-N
XLogP2.48
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120704346
(2R)-2-amino-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119877596
3-amino-1-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-one
CID 60835678
3-(2-aminophenyl)-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]propan-1-one
CID 120612989
(3-aminophenyl)-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119877606
3-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982661
3-amino-1-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119949990
[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(4-methoxypiperidin-4-yl)methanone;dihydrochloride
CID 119877616
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone
CID 120799990
3-(3-methoxyphenyl)-1-piperazin-1-ylbutan-1-one
CID 82090911
2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 81354994
1-[3-(3-methoxyphenyl)butanoyl]piperidine-4-carboxamide
CID 110675703

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of 3-amino-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]butan-1-one;dihydrochloride (CID 119877620) is 3-amino-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]butan-1-one;dihydrochloride is COc1cccc(C(C)N2CCN(C(=O)CC(C)N)CC2)c1.Cl.Cl.
What is the InChIKey of 3-amino-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]butan-1-one;dihydrochloride?
The InChIKey is FGQBTVJLJWTQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2.2ClH/c1-13(18)11-17(21)20-9-7-19(8-10-20)14(2)15-5-4-6-16(12-15)22-3;;/h4-6,12-14H,7-11,18H2,1-3H3;2*1H.
What are the key properties of 3-amino-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]butan-1-one;dihydrochloride?
3-amino-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 378.34 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 119877620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).