tert-butyl N-cyclopropyl-N-[2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

C20H37IN6O2 — CID 111278646

IUPACtert-butyl N-cyclopropyl-N-[2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC/N=C(/NCCCn1nc(C)cc1C)NCCN(C(=O)OC(C)(C)C)C1CC1.I
InChIInChI=1S/C20H36N6O2.HI/c1-15-14-16(2)26(24-15)12-7-10-22-18(21-6)23-11-13-25(17-8-9-17)19(27)28-20(3,4)5;/h14,17H,7-13H2,1-6H3,(H2,21,22,23);1H
InChIKeyXJCOTUITYPKUJW-UHFFFAOYSA-N
MW520.46 g/mol
LogP3.07
Rot. Bonds8

About tert-butyl N-cyclopropyl-N-[2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-cyclopropyl-N-[2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111278646) has the molecular formula C20H37IN6O2 and a molecular weight of 520.46 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111278646
Molecular FormulaC20H37IN6O2
Molecular Weight520.46 g/mol
Exact Mass520.20
IUPAC Nametert-butyl N-cyclopropyl-N-[2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC/N=C(/NCCCn1nc(C)cc1C)NCCN(C(=O)OC(C)(C)C)C1CC1.I
InChIInChI=1S/C20H36N6O2.HI/c1-15-14-16(2)26(24-15)12-7-10-22-18(21-6)23-11-13-25(17-8-9-17)19(27)28-20(3,4)5;/h14,17H,7-13H2,1-6H3,(H2,21,22,23);1H
InChIKeyXJCOTUITYPKUJW-UHFFFAOYSA-N
XLogP3.07
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.46
LogP ≤ 53.07
H-Bond Donors ≤ 52
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

1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111627021
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975431
tert-butyl N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111280858
tert-butyl N-cyclopropyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111407172
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559876
1-[7-(dimethylamino)heptyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278440
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111278060
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111279114
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111280344
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111280961
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-propylguanidine
CID 111225449

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-cyclopropyl-N-[2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111278646) is tert-butyl N-cyclopropyl-N-[2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is C/N=C(/NCCCn1nc(C)cc1C)NCCN(C(=O)OC(C)(C)C)C1CC1.I.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is XJCOTUITYPKUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O2.HI/c1-15-14-16(2)26(24-15)12-7-10-22-18(21-6)23-11-13-25(17-8-9-17)19(27)28-20(3,4)5;/h14,17H,7-13H2,1-6H3,(H2,21,22,23);1H.
What are the key properties of tert-butyl N-cyclopropyl-N-[2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-cyclopropyl-N-[2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 520.46 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-[2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111278646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).