tert-butyl N-[3-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide

C16H31IN6O2 — CID 111887268

IUPACtert-butyl N-[3-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCCCn1cccn1.I
InChIInChI=1S/C16H30N6O2.HI/c1-16(2,3)24-15(23)20-9-5-8-18-14(17-4)19-10-6-12-22-13-7-11-21-22;/h7,11,13H,5-6,8-10,12H2,1-4H3,(H,20,23)(H2,17,18,19);1H
InChIKeyVQHZDVGMHQACDF-UHFFFAOYSA-N
MW466.37 g/mol
LogP1.97
Rot. Bonds8

About tert-butyl N-[3-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111887268) has the molecular formula C16H31IN6O2 and a molecular weight of 466.37 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID111887268
Molecular FormulaC16H31IN6O2
Molecular Weight466.37 g/mol
Exact Mass466.16
IUPAC Nametert-butyl N-[3-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCCCn1cccn1.I
InChIInChI=1S/C16H30N6O2.HI/c1-16(2,3)24-15(23)20-9-5-8-18-14(17-4)19-10-6-12-22-13-7-11-21-22;/h7,11,13H,5-6,8-10,12H2,1-4H3,(H,20,23)(H2,17,18,19);1H
InChIKeyVQHZDVGMHQACDF-UHFFFAOYSA-N
XLogP1.97
TPSA92.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 51.97
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'}, {'alert_name': 'iodine', '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-[2-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111883489
tert-butyl N-(3-pyrazol-1-ylpropyl)carbamate
CID 69176267
tert-butyl N-[3-[[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886306
tert-butyl N-methyl-N-[2-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111906530
1-tert-butyl-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 110967371
2-methyl-1-(2-methylsulfonylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906128
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530994
1-[3-(dimethylamino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905804
N-[2-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111904534
1-(5-methoxypentyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905075
1-(2-cyclopropylethyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111604825

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 111887268) is tert-butyl N-[3-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCCCn1cccn1.I.
What is the InChIKey of tert-butyl N-[3-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is VQHZDVGMHQACDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6O2.HI/c1-16(2,3)24-15(23)20-9-5-8-18-14(17-4)19-10-6-12-22-13-7-11-21-22;/h7,11,13H,5-6,8-10,12H2,1-4H3,(H,20,23)(H2,17,18,19);1H.
What are the key properties of tert-butyl N-[3-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 466.37 g/mol, XLogP of 1.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111887268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).