tert-butyl N-[2-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]ethyl]carbamate

C14H26N6O2 — CID 111883489

IUPACtert-butyl N-[2-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCCn1cccn1
InChIInChI=1S/C14H26N6O2/c1-14(2,3)22-13(21)18-8-7-16-12(15-4)17-9-11-20-10-5-6-19-20/h5-6,10H,7-9,11H2,1-4H3,(H,18,21)(H2,15,16,17)
InChIKeyFVINUPQKBMFIJC-UHFFFAOYSA-N
MW310.40 g/mol
LogP0.57
Rot. Bonds6

About tert-butyl N-[2-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]ethyl]carbamate (PubChem CID 111883489) has the molecular formula C14H26N6O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]ethyl]carbamate
PubChem CID111883489
Molecular FormulaC14H26N6O2
Molecular Weight310.40 g/mol
Exact Mass310.21
IUPAC Nametert-butyl N-[2-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCCn1cccn1
InChIInChI=1S/C14H26N6O2/c1-14(2,3)22-13(21)18-8-7-16-12(15-4)17-9-11-20-10-5-6-19-20/h5-6,10H,7-9,11H2,1-4H3,(H,18,21)(H2,15,16,17)
InChIKeyFVINUPQKBMFIJC-UHFFFAOYSA-N
XLogP0.57
TPSA92.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 50.57
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-[3-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate
CID 111887269
tert-butyl N-[3-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887268
tert-butyl N-(3-pyrazol-1-ylpropyl)carbamate
CID 69176267
tert-butyl 3-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466808
tert-butyl N-[3-[[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886306
1-tert-butyl-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 110967228
tert-butyl N-methyl-N-[2-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111906530
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111710027
1-(3-butoxypropyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111239286
tert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111885251
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine
CID 111402433
N-[2-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111904643

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]ethyl]carbamate (CID 111883489) is tert-butyl N-[2-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]ethyl]carbamate is C/N=C(\NCCNC(=O)OC(C)(C)C)NCCn1cccn1.
What is the InChIKey of tert-butyl N-[2-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]ethyl]carbamate?
The InChIKey is FVINUPQKBMFIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N6O2/c1-14(2,3)22-13(21)18-8-7-16-12(15-4)17-9-11-20-10-5-6-19-20/h5-6,10H,7-9,11H2,1-4H3,(H,18,21)(H2,15,16,17).
What are the key properties of tert-butyl N-[2-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]ethyl]carbamate has a molecular weight of 310.40 g/mol, XLogP of 0.57, 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-pyrazol-1-ylethyl)carbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111883489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).