N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide

C21H31N5O2 — CID 111378606

IUPACN-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1ccc(C)cc1)N1CCN(Cc2cc(C)on2)CC1
InChIInChI=1S/C21H31N5O2/c1-4-22-21(23-14-20(27)18-7-5-16(2)6-8-18)26-11-9-25(10-12-26)15-19-13-17(3)28-24-19/h5-8,13,20,27H,4,9-12,14-15H2,1-3H3,(H,22,23)
InChIKeyYGVCWQTXHOOZMV-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.11
Rot. Bonds6

About N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide

N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide (PubChem CID 111378606) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide
PubChem CID111378606
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC NameN-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1ccc(C)cc1)N1CCN(Cc2cc(C)on2)CC1
InChIInChI=1S/C21H31N5O2/c1-4-22-21(23-14-20(27)18-7-5-16(2)6-8-18)26-11-9-25(10-12-26)15-19-13-17(3)28-24-19/h5-8,13,20,27H,4,9-12,14-15H2,1-3H3,(H,22,23)
InChIKeyYGVCWQTXHOOZMV-UHFFFAOYSA-N
XLogP2.11
TPSA77.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111982199
N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide
CID 111496222
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111378427
N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111503552
N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide
CID 111367721
N-ethyl-N'-[(4-hydroxyoxan-4-yl)methyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111378558
N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(3-methyloxolan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119160379
N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111518397
N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111378582
N-[2-[[ethylamino-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111378439
N-cyclopropyl-4-[[ethylamino-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methylidene]amino]butanamide
CID 111378444
N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144487

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide (CID 111378606) is N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide is CCN/C(=N\CC(O)c1ccc(C)cc1)N1CCN(Cc2cc(C)on2)CC1.
What is the InChIKey of N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is YGVCWQTXHOOZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-4-22-21(23-14-20(27)18-7-5-16(2)6-8-18)26-11-9-25(10-12-26)15-19-13-17(3)28-24-19/h5-8,13,20,27H,4,9-12,14-15H2,1-3H3,(H,22,23).
What are the key properties of N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide?
N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 385.51 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111378606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).