tert-butyl N-[3-[[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide

C17H33IN6O2 — CID 111886306

IUPACtert-butyl N-[3-[[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCC(C)Cn1cccn1.I
InChIInChI=1S/C17H32N6O2.HI/c1-14(13-23-11-7-10-22-23)12-21-15(18-5)19-8-6-9-20-16(24)25-17(2,3)4;/h7,10-11,14H,6,8-9,12-13H2,1-5H3,(H,20,24)(H2,18,19,21);1H
InChIKeyQJDNQJJZHDHISR-UHFFFAOYSA-N
MW480.40 g/mol
LogP2.22
Rot. Bonds8

About tert-butyl N-[3-[[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111886306) has the molecular formula C17H33IN6O2 and a molecular weight of 480.40 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID111886306
Molecular FormulaC17H33IN6O2
Molecular Weight480.40 g/mol
Exact Mass480.17
IUPAC Nametert-butyl N-[3-[[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCC(C)Cn1cccn1.I
InChIInChI=1S/C17H32N6O2.HI/c1-14(13-23-11-7-10-22-23)12-21-15(18-5)19-8-6-9-20-16(24)25-17(2,3)4;/h7,10-11,14H,6,8-9,12-13H2,1-5H3,(H,20,24)(H2,18,19,21);1H
InChIKeyQJDNQJJZHDHISR-UHFFFAOYSA-N
XLogP2.22
TPSA92.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.40
LogP ≤ 52.22
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;hydroiodide
CID 111887268
tert-butyl N-[3-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate
CID 111887269
1-(3-methoxypropyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 110976393
2-methyl-1-(4-methylpentyl)-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111943453
tert-butyl N-[2-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111883489
tert-butyl N-[3-[[N'-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate
CID 111886055
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345574
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111710569
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111610974
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111387740
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403597
tert-butyl N-[3-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]propyl]carbamate
CID 111885811

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 111886306) is tert-butyl N-[3-[[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCC(C)Cn1cccn1.I.
What is the InChIKey of tert-butyl N-[3-[[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is QJDNQJJZHDHISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6O2.HI/c1-14(13-23-11-7-10-22-23)12-21-15(18-5)19-8-6-9-20-16(24)25-17(2,3)4;/h7,10-11,14H,6,8-9,12-13H2,1-5H3,(H,20,24)(H2,18,19,21);1H.
What are the key properties of tert-butyl N-[3-[[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 480.40 g/mol, XLogP of 2.22, 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-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111886306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).