N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(3-methyloxolan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide

C18H32IN5O2 — CID 119160379

IUPACN-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(3-methyloxolan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(C)CCOC1)N1CCN(Cc2cc(C)on2)CC1.I
InChIInChI=1S/C18H31N5O2.HI/c1-4-19-17(20-13-18(3)5-10-24-14-18)23-8-6-22(7-9-23)12-16-11-15(2)25-21-16;/h11H,4-10,12-14H2,1-3H3,(H,19,20);1H
InChIKeyQTMCJTMXVYUFPK-UHFFFAOYSA-N
MW477.39 g/mol
LogP2.11
Rot. Bonds5

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

N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(3-methyloxolan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 119160379) has the molecular formula C18H32IN5O2 and a molecular weight of 477.39 g/mol. Its IUPAC name is N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(3-methyloxolan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(3-methyloxolan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID119160379
Molecular FormulaC18H32IN5O2
Molecular Weight477.39 g/mol
Exact Mass477.16
IUPAC NameN-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(3-methyloxolan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(C)CCOC1)N1CCN(Cc2cc(C)on2)CC1.I
InChIInChI=1S/C18H31N5O2.HI/c1-4-19-17(20-13-18(3)5-10-24-14-18)23-8-6-22(7-9-23)12-16-11-15(2)25-21-16;/h11H,4-10,12-14H2,1-3H3,(H,19,20);1H
InChIKeyQTMCJTMXVYUFPK-UHFFFAOYSA-N
XLogP2.11
TPSA66.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N'-[(4-hydroxyoxan-4-yl)methyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111378558
N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111378606
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-ethyl-N'-[(3-methyloxetan-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413778
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-[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'-[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-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide
CID 119156926

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(3-methyloxolan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(3-methyloxolan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 119160379) is N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(3-methyloxolan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(3-methyloxolan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(3-methyloxolan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1(C)CCOC1)N1CCN(Cc2cc(C)on2)CC1.I.
What is the InChIKey of N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(3-methyloxolan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is QTMCJTMXVYUFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2.HI/c1-4-19-17(20-13-18(3)5-10-24-14-18)23-8-6-22(7-9-23)12-16-11-15(2)25-21-16;/h11H,4-10,12-14H2,1-3H3,(H,19,20);1H.
What are the key properties of N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(3-methyloxolan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(3-methyloxolan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 477.39 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(3-methyloxolan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119160379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).