ethyl 4-[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate

C18H31N5O3 — CID 111511251

IUPACethyl 4-[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCc2cc(C(CC)CC)no2)CC1
InChIInChI=1S/C18H31N5O3/c1-5-14(6-2)16-12-15(26-21-16)13-20-17(19-4)22-8-10-23(11-9-22)18(24)25-7-3/h12,14H,5-11,13H2,1-4H3,(H,19,20)
InChIKeyFMXZZNXBPUKSHP-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.43
Rot. Bonds6

About ethyl 4-[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111511251) has the molecular formula C18H31N5O3 and a molecular weight of 365.48 g/mol. Its IUPAC name is ethyl 4-[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111511251
Molecular FormulaC18H31N5O3
Molecular Weight365.48 g/mol
Exact Mass365.24
IUPAC Nameethyl 4-[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCc2cc(C(CC)CC)no2)CC1
InChIInChI=1S/C18H31N5O3/c1-5-14(6-2)16-12-15(26-21-16)13-20-17(19-4)22-8-10-23(11-9-22)18(24)25-7-3/h12,14H,5-11,13H2,1-4H3,(H,19,20)
InChIKeyFMXZZNXBPUKSHP-UHFFFAOYSA-N
XLogP2.43
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.43
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'}

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Related Compounds

ethyl 4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111511256
2-[4-[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111517513
N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide
CID 111518385
N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111512351
N',3-dimethyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111510756
ethyl 4-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111516193
ethyl 4-[N-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111163298
ethyl 4-[N'-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164300
N'-methyl-2-(2-methylphenyl)-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]morpholine-4-carboximidamide
CID 109481009
1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]urea
CID 71994479
ethyl 4-[[N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111785074
ethyl 4-[N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162740

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate (CID 111511251) is ethyl 4-[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C(=N/C)NCc2cc(C(CC)CC)no2)CC1.
What is the InChIKey of ethyl 4-[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is FMXZZNXBPUKSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O3/c1-5-14(6-2)16-12-15(26-21-16)13-20-17(19-4)22-8-10-23(11-9-22)18(24)25-7-3/h12,14H,5-11,13H2,1-4H3,(H,19,20).
What are the key properties of ethyl 4-[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 365.48 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111511251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).