tert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate

C15H28N6O2 — CID 111885251

IUPACtert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCCc1cnn(C)c1
InChIInChI=1S/C15H28N6O2/c1-15(2,3)23-14(22)19-9-8-18-13(16-4)17-7-6-12-10-20-21(5)11-12/h10-11H,6-9H2,1-5H3,(H,19,22)(H2,16,17,18)
InChIKeyGUPQFOJNOCYMKY-UHFFFAOYSA-N
MW324.43 g/mol
LogP0.65
Rot. Bonds6

About tert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate (PubChem CID 111885251) has the molecular formula C15H28N6O2 and a molecular weight of 324.43 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
PubChem CID111885251
Molecular FormulaC15H28N6O2
Molecular Weight324.43 g/mol
Exact Mass324.23
IUPAC Nametert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCCc1cnn(C)c1
InChIInChI=1S/C15H28N6O2/c1-15(2,3)23-14(22)19-9-8-18-13(16-4)17-7-6-12-10-20-21(5)11-12/h10-11H,6-9H2,1-5H3,(H,19,22)(H2,16,17,18)
InChIKeyGUPQFOJNOCYMKY-UHFFFAOYSA-N
XLogP0.65
TPSA92.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]carbamate
CID 111885109
tert-butyl N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111136274
2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135104
tert-butyl N-[2-[3-[(1-methylpyrazol-4-yl)methyl]imidazol-4-yl]ethyl]carbamate
CID 104952142
1-(3-methoxypropyl)-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 110975668
tert-butyl N-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]carbamate
CID 146267007
2-methyl-1-(4-methylpentyl)-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111943595
N-tert-butyl-2-[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]acetamide
CID 111384827
1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111551529
1-(3-butoxypropyl)-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111240824
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111693992
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412964

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate (CID 111885251) is tert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate is C/N=C(\NCCNC(=O)OC(C)(C)C)NCCc1cnn(C)c1.
What is the InChIKey of tert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate?
The InChIKey is GUPQFOJNOCYMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6O2/c1-15(2,3)23-14(22)19-9-8-18-13(16-4)17-7-6-12-10-20-21(5)11-12/h10-11H,6-9H2,1-5H3,(H,19,22)(H2,16,17,18).
What are the key properties of tert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate has a molecular weight of 324.43 g/mol, XLogP of 0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111885251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).