4-amino-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride

C16H24Cl2N4O3 — CID 120596631

IUPAC4-amino-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride
SMILESCOC(CN)CC(=O)N1CCN(c2nc3ccccc3o2)CC1.Cl.Cl
InChIInChI=1S/C16H22N4O3.2ClH/c1-22-12(11-17)10-15(21)19-6-8-20(9-7-19)16-18-13-4-2-3-5-14(13)23-16;;/h2-5,12H,6-11,17H2,1H3;2*1H
InChIKeyRLVTYKXZVBATHY-UHFFFAOYSA-N
MW391.30 g/mol
LogP1.68
Rot. Bonds5

About 4-amino-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride

4-amino-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride (PubChem CID 120596631) has the molecular formula C16H24Cl2N4O3 and a molecular weight of 391.30 g/mol. Its IUPAC name is 4-amino-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride.

Molecular Properties

Compound Name4-amino-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride
PubChem CID120596631
Molecular FormulaC16H24Cl2N4O3
Molecular Weight391.30 g/mol
Exact Mass390.12
IUPAC Name4-amino-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride
SMILESCOC(CN)CC(=O)N1CCN(c2nc3ccccc3o2)CC1.Cl.Cl
InChIInChI=1S/C16H22N4O3.2ClH/c1-22-12(11-17)10-15(21)19-6-8-20(9-7-19)16-18-13-4-2-3-5-14(13)23-16;;/h2-5,12H,6-11,17H2,1H3;2*1H
InChIKeyRLVTYKXZVBATHY-UHFFFAOYSA-N
XLogP1.68
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-amino-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethylpropyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate
CID 11992420
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-morpholin-4-ylmethanone
CID 24632142
1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 171357656
1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-thiophen-3-ylethanone
CID 77088988
N-(1-aminopropan-2-yl)-1-(1,3-benzoxazol-2-yl)-N-methylpiperidine-4-carboxamide;dihydrochloride
CID 119584379
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanone;dihydrochloride
CID 119879851
[4-(aminomethyl)piperidin-1-yl]-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methanone;dihydrochloride
CID 119423816
N-(1-amino-4-methylpentan-2-yl)-1-(1,3-benzoxazol-2-yl)piperidine-4-carboxamide;dihydrochloride
CID 119588066
2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 14792326
N-[1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 90653842
1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 90649665
1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone
CID 99973421

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride?
The IUPAC name of 4-amino-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride (CID 120596631) is 4-amino-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride.
What is the SMILES notation for 4-amino-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride?
The canonical SMILES for 4-amino-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride is COC(CN)CC(=O)N1CCN(c2nc3ccccc3o2)CC1.Cl.Cl.
What is the InChIKey of 4-amino-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride?
The InChIKey is RLVTYKXZVBATHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3.2ClH/c1-22-12(11-17)10-15(21)19-6-8-20(9-7-19)16-18-13-4-2-3-5-14(13)23-16;;/h2-5,12H,6-11,17H2,1H3;2*1H.
What are the key properties of 4-amino-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride?
4-amino-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride has a molecular weight of 391.30 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride is sourced from PubChem (CID 120596631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).