3-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride

C16H26Cl3N3O2 — CID 119843729

IUPAC3-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCOc1ccc(Cl)cc1CN1CCN(C(=O)CC(C)N)CC1.Cl.Cl
InChIInChI=1S/C16H24ClN3O2.2ClH/c1-12(18)9-16(21)20-7-5-19(6-8-20)11-13-10-14(17)3-4-15(13)22-2;;/h3-4,10,12H,5-9,11,18H2,1-2H3;2*1H
InChIKeyXMAVHCBCRTTZAU-UHFFFAOYSA-N
MW398.76 g/mol
LogP2.57
Rot. Bonds5

About 3-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride

3-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride (PubChem CID 119843729) has the molecular formula C16H26Cl3N3O2 and a molecular weight of 398.76 g/mol. Its IUPAC name is 3-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
PubChem CID119843729
Molecular FormulaC16H26Cl3N3O2
Molecular Weight398.76 g/mol
Exact Mass397.11
IUPAC Name3-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCOc1ccc(Cl)cc1CN1CCN(C(=O)CC(C)N)CC1.Cl.Cl
InChIInChI=1S/C16H24ClN3O2.2ClH/c1-12(18)9-16(21)20-7-5-19(6-8-20)11-13-10-14(17)3-4-15(13)22-2;;/h3-4,10,12H,5-9,11,18H2,1-2H3;2*1H
InChIKeyXMAVHCBCRTTZAU-UHFFFAOYSA-N
XLogP2.57
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.76
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride with MolForge

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Related Compounds

1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 55588565
(2S)-2-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 119843709
(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-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119843705
2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 55409153
N-[1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
CID 55830252
4-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride
CID 120594750
1-[(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 9443435
1-[2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one
CID 55740316
3-methyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 1203197
3-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119720809

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of 3-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride (CID 119843729) is 3-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride is COc1ccc(Cl)cc1CN1CCN(C(=O)CC(C)N)CC1.Cl.Cl.
What is the InChIKey of 3-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride?
The InChIKey is XMAVHCBCRTTZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O2.2ClH/c1-12(18)9-16(21)20-7-5-19(6-8-20)11-13-10-14(17)3-4-15(13)22-2;;/h3-4,10,12H,5-9,11,18H2,1-2H3;2*1H.
What are the key properties of 3-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride?
3-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 398.76 g/mol, XLogP of 2.57, 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-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 119843729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).