ethyl 4-[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate

C15H26N6O2 — CID 111162592

IUPACethyl 4-[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\Cc1ccnn1C)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C15H26N6O2/c1-4-16-14(17-12-13-6-7-18-19(13)3)20-8-10-21(11-9-20)15(22)23-5-2/h6-7H,4-5,8-12H2,1-3H3,(H,16,17)
InChIKeyTXLRIVVMKXNHKE-UHFFFAOYSA-N
MW322.41 g/mol
LogP0.66
Rot. Bonds4

About ethyl 4-[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111162592) has the molecular formula C15H26N6O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is ethyl 4-[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111162592
Molecular FormulaC15H26N6O2
Molecular Weight322.41 g/mol
Exact Mass322.21
IUPAC Nameethyl 4-[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\Cc1ccnn1C)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C15H26N6O2/c1-4-16-14(17-12-13-6-7-18-19(13)3)20-8-10-21(11-9-20)15(22)23-5-2/h6-7H,4-5,8-12H2,1-3H3,(H,16,17)
InChIKeyTXLRIVVMKXNHKE-UHFFFAOYSA-N
XLogP0.66
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.66
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

methyl 1-[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253145
ethyl 1-[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994168
N-ethyl-3,5-dimethyl-N'-[(2-methylpyrazol-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111153085
N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301280
ethyl 4-[N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163903
ethyl 4-[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163216
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111264206
ethyl 4-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163392
ethyl 4-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163039
ethyl 4-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111164613
ethyl 4-[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162792
ethyl 4-[N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111164005

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate (CID 111162592) is ethyl 4-[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate is CCN/C(=N\Cc1ccnn1C)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is TXLRIVVMKXNHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6O2/c1-4-16-14(17-12-13-6-7-18-19(13)3)20-8-10-21(11-9-20)15(22)23-5-2/h6-7H,4-5,8-12H2,1-3H3,(H,16,17).
What are the key properties of ethyl 4-[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111162592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).