2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]ethanamine

C21H32N4O — CID 71556201

IUPAC2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]ethanamine
SMILESCc1cccc(N2CCN(CCNCc3cc(C(C)C)no3)CC2)c1C
InChIInChI=1S/C21H32N4O/c1-16(2)20-14-19(26-23-20)15-22-8-9-24-10-12-25(13-11-24)21-7-5-6-17(3)18(21)4/h5-7,14,16,22H,8-13,15H2,1-4H3
InChIKeyBFGQYYDHQYEPSM-UHFFFAOYSA-N
MW356.51 g/mol
LogP3.33
Rot. Bonds7

About 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]ethanamine

2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]ethanamine (PubChem CID 71556201) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]ethanamine
PubChem CID71556201
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC Name2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]ethanamine
SMILESCc1cccc(N2CCN(CCNCc3cc(C(C)C)no3)CC2)c1C
InChIInChI=1S/C21H32N4O/c1-16(2)20-14-19(26-23-20)15-22-8-9-24-10-12-25(13-11-24)21-7-5-6-17(3)18(21)4/h5-7,14,16,22H,8-13,15H2,1-4H3
InChIKeyBFGQYYDHQYEPSM-UHFFFAOYSA-N
XLogP3.33
TPSA44.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanamine
CID 75430287
(1R)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-1-pyrazin-2-ylethanamine
CID 97231817
1-(2-chloroethyl)-4-(2,3-dimethylphenyl)piperazine
CID 61286908
N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethanamine
CID 142679500
2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[[3-(4-phenoxyphenyl)-1,2-oxazol-5-yl]methyl]ethanamine
CID 142679409
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylpropan-2-amine
CID 55135743
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(1-phenyl-5-propylpyrazol-3-yl)methyl]propan-1-amine
CID 68974455
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-amine
CID 46342136
(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-amine
CID 22689441
1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111805935
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile
CID 11107993
1-(2,3-dimethylphenyl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine
CID 163344961

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]ethanamine?
The IUPAC name of 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]ethanamine (CID 71556201) is 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]ethanamine.
What is the SMILES notation for 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]ethanamine?
The canonical SMILES for 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]ethanamine is Cc1cccc(N2CCN(CCNCc3cc(C(C)C)no3)CC2)c1C.
What is the InChIKey of 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]ethanamine?
The InChIKey is BFGQYYDHQYEPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O/c1-16(2)20-14-19(26-23-20)15-22-8-9-24-10-12-25(13-11-24)21-7-5-6-17(3)18(21)4/h5-7,14,16,22H,8-13,15H2,1-4H3.
What are the key properties of 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]ethanamine?
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]ethanamine has a molecular weight of 356.51 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 71556201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).