(5-amino-2-methylphenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride

C17H24Cl2N4O2 — CID 120615794

IUPAC(5-amino-2-methylphenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCc1cc(CN2CCN(C(=O)c3cc(N)ccc3C)CC2)on1.Cl.Cl
InChIInChI=1S/C17H22N4O2.2ClH/c1-12-3-4-14(18)10-16(12)17(22)21-7-5-20(6-8-21)11-15-9-13(2)19-23-15;;/h3-4,9-10H,5-8,11,18H2,1-2H3;2*1H
InChIKeyQVDGNUULBTWGLY-UHFFFAOYSA-N
MW387.31 g/mol
LogP2.68
Rot. Bonds3

About (5-amino-2-methylphenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride

(5-amino-2-methylphenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride (PubChem CID 120615794) has the molecular formula C17H24Cl2N4O2 and a molecular weight of 387.31 g/mol. Its IUPAC name is (5-amino-2-methylphenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(5-amino-2-methylphenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride
PubChem CID120615794
Molecular FormulaC17H24Cl2N4O2
Molecular Weight387.31 g/mol
Exact Mass386.13
IUPAC Name(5-amino-2-methylphenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCc1cc(CN2CCN(C(=O)c3cc(N)ccc3C)CC2)on1.Cl.Cl
InChIInChI=1S/C17H22N4O2.2ClH/c1-12-3-4-14(18)10-16(12)17(22)21-7-5-20(6-8-21)11-15-9-13(2)19-23-15;;/h3-4,9-10H,5-8,11,18H2,1-2H3;2*1H
InChIKeyQVDGNUULBTWGLY-UHFFFAOYSA-N
XLogP2.68
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3-aminophenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 119399318
(5-bromo-2-hydroxyphenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 51269631
(5-amino-2-methylphenyl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120640919
(5-amino-2-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 61289642
[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 51269605
2-amino-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride
CID 119399319
(2-methoxyphenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 34555816
(5-amino-2-methylphenyl)-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]methanone
CID 120646222
(2-bromo-5-chlorophenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 78849723
(5-amino-2-methylphenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120640078
(5-amino-2-methylphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 120647849
(3,4-dichlorophenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 51269599

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methylphenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of (5-amino-2-methylphenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride (CID 120615794) is (5-amino-2-methylphenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (5-amino-2-methylphenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (5-amino-2-methylphenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride is Cc1cc(CN2CCN(C(=O)c3cc(N)ccc3C)CC2)on1.Cl.Cl.
What is the InChIKey of (5-amino-2-methylphenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is QVDGNUULBTWGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2.2ClH/c1-12-3-4-14(18)10-16(12)17(22)21-7-5-20(6-8-21)11-15-9-13(2)19-23-15;;/h3-4,9-10H,5-8,11,18H2,1-2H3;2*1H.
What are the key properties of (5-amino-2-methylphenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride?
(5-amino-2-methylphenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 387.31 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-methylphenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 120615794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).