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

C19H26N6O3 — CID 111378582

IUPACN-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc([N+](=O)[O-])c1)N1CCN(Cc2cc(C)on2)CC1
InChIInChI=1S/C19H26N6O3/c1-3-20-19(21-13-16-5-4-6-18(12-16)25(26)27)24-9-7-23(8-10-24)14-17-11-15(2)28-22-17/h4-6,11-12H,3,7-10,13-14H2,1-2H3,(H,20,21)
InChIKeyIXMJPDTZGWJCLG-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.17
Rot. Bonds6

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

N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide (PubChem CID 111378582) has the molecular formula C19H26N6O3 and a molecular weight of 386.46 g/mol. Its IUPAC name is N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide
PubChem CID111378582
Molecular FormulaC19H26N6O3
Molecular Weight386.46 g/mol
Exact Mass386.21
IUPAC NameN-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc([N+](=O)[O-])c1)N1CCN(Cc2cc(C)on2)CC1
InChIInChI=1S/C19H26N6O3/c1-3-20-19(21-13-16-5-4-6-18(12-16)25(26)27)24-9-7-23(8-10-24)14-17-11-15(2)28-22-17/h4-6,11-12H,3,7-10,13-14H2,1-2H3,(H,20,21)
InChIKeyIXMJPDTZGWJCLG-UHFFFAOYSA-N
XLogP2.17
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956067
N-butan-2-yl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110021264
N-ethyl-4-(morpholine-4-carbonyl)-N'-[(3-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111346482
N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111378606
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-ethyl-2,2,3,3-tetramethyl-N'-[(3-nitrophenyl)methyl]azetidine-1-carboximidamide
CID 109452391
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'-[(4-hydroxyoxan-4-yl)methyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111378558
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-methyloxolan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119160379

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide (CID 111378582) is N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide is CCN/C(=N\Cc1cccc([N+](=O)[O-])c1)N1CCN(Cc2cc(C)on2)CC1.
What is the InChIKey of N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide?
The InChIKey is IXMJPDTZGWJCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3/c1-3-20-19(21-13-16-5-4-6-18(12-16)25(26)27)24-9-7-23(8-10-24)14-17-11-15(2)28-22-17/h4-6,11-12H,3,7-10,13-14H2,1-2H3,(H,20,21).
What are the key properties of N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide?
N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide has a molecular weight of 386.46 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-nitrophenyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111378582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).