4-amino-3-methoxy-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one;dihydrochloride

C17H29Cl2N3O2 — CID 120594946

IUPAC4-amino-3-methoxy-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCOC(CN)CC(=O)N1CCN(CCc2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C17H27N3O2.2ClH/c1-22-16(14-18)13-17(21)20-11-9-19(10-12-20)8-7-15-5-3-2-4-6-15;;/h2-6,16H,7-14,18H2,1H3;2*1H
InChIKeyFASMPTXHSOTBIV-UHFFFAOYSA-N
MW378.34 g/mol
LogP1.58
Rot. Bonds7

About 4-amino-3-methoxy-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one;dihydrochloride

4-amino-3-methoxy-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one;dihydrochloride (PubChem CID 120594946) has the molecular formula C17H29Cl2N3O2 and a molecular weight of 378.34 g/mol. Its IUPAC name is 4-amino-3-methoxy-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name4-amino-3-methoxy-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one;dihydrochloride
PubChem CID120594946
Molecular FormulaC17H29Cl2N3O2
Molecular Weight378.34 g/mol
Exact Mass377.16
IUPAC Name4-amino-3-methoxy-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCOC(CN)CC(=O)N1CCN(CCc2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C17H27N3O2.2ClH/c1-22-16(14-18)13-17(21)20-11-9-19(10-12-20)8-7-15-5-3-2-4-6-15;;/h2-6,16H,7-14,18H2,1H3;2*1H
InChIKeyFASMPTXHSOTBIV-UHFFFAOYSA-N
XLogP1.58
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-(4-benzylsulfonylpiperazin-1-yl)-3-methoxybutan-1-one
CID 120587104
N-[2-[4-(4-amino-3-methoxybutanoyl)piperazin-1-yl]ethyl]-2-fluorobenzamide;dihydrochloride
CID 120596619
methyl 4-(2-phenylethyl)piperazine-1-carboxylate
CID 1246166
4-amino-3-methoxy-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one
CID 120595004
4-amino-3-methoxy-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 103155063
2-(cyclopropylmethylamino)-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119838013
(2R)-2-amino-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
CID 119838010
3-(4-fluorophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one
CID 55924108
4-amino-3-methoxy-1-[2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 120588726
4-amino-3-methoxy-1-(3-methyl-3-phenylpiperidin-1-yl)butan-1-one;hydrochloride
CID 120592389
4-amino-1-(1-benzyl-1,4-diazaspiro[5.5]undecan-4-yl)-3-methoxybutan-1-one;dihydrochloride
CID 120597300
4-amino-3-methoxy-1-[2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one
CID 120588727

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methoxy-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of 4-amino-3-methoxy-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one;dihydrochloride (CID 120594946) is 4-amino-3-methoxy-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for 4-amino-3-methoxy-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for 4-amino-3-methoxy-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one;dihydrochloride is COC(CN)CC(=O)N1CCN(CCc2ccccc2)CC1.Cl.Cl.
What is the InChIKey of 4-amino-3-methoxy-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The InChIKey is FASMPTXHSOTBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2.2ClH/c1-22-16(14-18)13-17(21)20-11-9-19(10-12-20)8-7-15-5-3-2-4-6-15;;/h2-6,16H,7-14,18H2,1H3;2*1H.
What are the key properties of 4-amino-3-methoxy-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one;dihydrochloride?
4-amino-3-methoxy-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 378.34 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxy-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 120594946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).