tert-butyl 3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate

C20H36N6O2 — CID 109465998

IUPACtert-butyl 3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCN/C(=N\CC(C)Cn1nc(C)cc1C)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H36N6O2/c1-8-21-18(22-10-14(2)11-26-16(4)9-15(3)24-26)23-17-12-25(13-17)19(27)28-20(5,6)7/h9,14,17H,8,10-13H2,1-7H3,(H2,21,22,23)
InChIKeyIXIMAGDEOUNFLV-UHFFFAOYSA-N
MW392.55 g/mol
LogP2.31
Rot. Bonds6

About tert-butyl 3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109465998) has the molecular formula C20H36N6O2 and a molecular weight of 392.55 g/mol. Its IUPAC name is tert-butyl 3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109465998
Molecular FormulaC20H36N6O2
Molecular Weight392.55 g/mol
Exact Mass392.29
IUPAC Nametert-butyl 3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCN/C(=N\CC(C)Cn1nc(C)cc1C)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H36N6O2/c1-8-21-18(22-10-14(2)11-26-16(4)9-15(3)24-26)23-17-12-25(13-17)19(27)28-20(5,6)7/h9,14,17H,8,10-13H2,1-7H3,(H2,21,22,23)
InChIKeyIXIMAGDEOUNFLV-UHFFFAOYSA-N
XLogP2.31
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 52.31
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

tert-butyl 3-[[N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465996
1-cyclopropyl-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine
CID 110989297
tert-butyl 3-[[N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466549
tert-butyl 3-[[N-ethyl-N'-(3-methoxy-2-methyl-3-oxopropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467353
tert-butyl 3-[(N,N'-diethylcarbamimidoyl)amino]azetidine-1-carboxylate
CID 111911190
tert-butyl 3-[[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109467198
tert-butyl 3-[[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467197
tert-butyl 3-[[N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465473
tert-butyl 3-[[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465564
tert-butyl 3-[[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465639
tert-butyl 3-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109466338
tert-butyl 3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465796

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate (CID 109465998) is tert-butyl 3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate is CCN/C(=N\CC(C)Cn1nc(C)cc1C)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is IXIMAGDEOUNFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O2/c1-8-21-18(22-10-14(2)11-26-16(4)9-15(3)24-26)23-17-12-25(13-17)19(27)28-20(5,6)7/h9,14,17H,8,10-13H2,1-7H3,(H2,21,22,23).
What are the key properties of tert-butyl 3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 392.55 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109465998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).