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

C19H34N6O2 — CID 109465996

IUPACtert-butyl 3-[[N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCC(C)Cn1nc(C)cc1C)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H34N6O2/c1-13(10-25-15(3)8-14(2)23-25)9-21-17(20-7)22-16-11-24(12-16)18(26)27-19(4,5)6/h8,13,16H,9-12H2,1-7H3,(H2,20,21,22)
InChIKeyXXSPSJSMVWFCQW-UHFFFAOYSA-N
MW378.52 g/mol
LogP1.92
Rot. Bonds5

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

tert-butyl 3-[[N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109465996) has the molecular formula C19H34N6O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is tert-butyl 3-[[N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109465996
Molecular FormulaC19H34N6O2
Molecular Weight378.52 g/mol
Exact Mass378.27
IUPAC Nametert-butyl 3-[[N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCC(C)Cn1nc(C)cc1C)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H34N6O2/c1-13(10-25-15(3)8-14(2)23-25)9-21-17(20-7)22-16-11-24(12-16)18(26)27-19(4,5)6/h8,13,16H,9-12H2,1-7H3,(H2,20,21,22)
InChIKeyXXSPSJSMVWFCQW-UHFFFAOYSA-N
XLogP1.92
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 51.92
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-ethylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465998
tert-butyl 3-[[N'-methyl-N-(2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467463
1-(1-cyclopentylpyrrolidin-3-yl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111918238
tert-butyl 3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465590
tert-butyl 3-[[N'-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466461
tert-butyl 3-[[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465389
tert-butyl N-[(2R)-1-[[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamate
CID 94494165
tert-butyl 3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]azetidine-1-carboxylate;hydroiodide
CID 109466629
tert-butyl 3-[[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109466588
tert-butyl 3-[[N'-methyl-N-[(3-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465555
tert-butyl 3-[[N'-methyl-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465599
tert-butyl 3-[[N'-methyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467483

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate (CID 109465996) is tert-butyl 3-[[N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate is C/N=C(\NCC(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'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is XXSPSJSMVWFCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6O2/c1-13(10-25-15(3)8-14(2)23-25)9-21-17(20-7)22-16-11-24(12-16)18(26)27-19(4,5)6/h8,13,16H,9-12H2,1-7H3,(H2,20,21,22).
What are the key properties of tert-butyl 3-[[N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 378.52 g/mol, XLogP of 1.92, 5 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'-methylcarbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109465996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).