tert-butyl N-[2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]carbamate

C17H32N6O2 — CID 111885109

IUPACtert-butyl N-[2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\CCCc1cnn(C)c1)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H32N6O2/c1-6-18-15(19-9-7-8-14-12-22-23(5)13-14)20-10-11-21-16(24)25-17(2,3)4/h12-13H,6-11H2,1-5H3,(H,21,24)(H2,18,19,20)
InChIKeyGRWVJGCWRZIEDI-UHFFFAOYSA-N
MW352.48 g/mol
LogP1.43
Rot. Bonds8

About tert-butyl N-[2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]carbamate (PubChem CID 111885109) has the molecular formula C17H32N6O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]carbamate
PubChem CID111885109
Molecular FormulaC17H32N6O2
Molecular Weight352.48 g/mol
Exact Mass352.26
IUPAC Nametert-butyl N-[2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\CCCc1cnn(C)c1)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H32N6O2/c1-6-18-15(19-9-7-8-14-12-22-23(5)13-14)20-10-11-21-16(24)25-17(2,3)4/h12-13H,6-11H2,1-5H3,(H,21,24)(H2,18,19,20)
InChIKeyGRWVJGCWRZIEDI-UHFFFAOYSA-N
XLogP1.43
TPSA92.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 51.43
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

1,3-diethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 86777200
tert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111885251
1-cyclopropyl-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 110989071
tert-butyl N-[2-[[N-ethyl-N'-[3-(3-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate
CID 111883681
2-(4-cyclopentylbutyl)-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111608816
tert-butyl N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111129883
tert-butyl N-[1-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412871
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111611110
1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627689
tert-butyl N-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111147545
tert-butyl N-[3-[[ethylamino-[3-(4-methoxyphenyl)propylamino]methylidene]amino]propyl]carbamate
CID 111886423
tert-butyl N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111380547

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]carbamate (CID 111885109) is tert-butyl N-[2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]carbamate is CCN/C(=N\CCCc1cnn(C)c1)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]carbamate?
The InChIKey is GRWVJGCWRZIEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6O2/c1-6-18-15(19-9-7-8-14-12-22-23(5)13-14)20-10-11-21-16(24)25-17(2,3)4/h12-13H,6-11H2,1-5H3,(H,21,24)(H2,18,19,20).
What are the key properties of tert-butyl N-[2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]carbamate has a molecular weight of 352.48 g/mol, XLogP of 1.43, 8 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-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111885109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).