tert-butyl N-[1-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide

C22H43IN6O2 — CID 109412871

IUPACtert-butyl N-[1-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCc1cnn(C)c1)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I
InChIInChI=1S/C22H42N6O2.HI/c1-9-23-20(24-13-10-11-18-15-25-28(8)16-18)27(7)14-12-19(17(2)3)26-21(29)30-22(4,5)6;/h15-17,19H,9-14H2,1-8H3,(H,23,24)(H,26,29);1H
InChIKeyXHAIKVDZAVTRMK-UHFFFAOYSA-N
MW550.53 g/mol
LogP3.81
Rot. Bonds10

About tert-butyl N-[1-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide

tert-butyl N-[1-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide (PubChem CID 109412871) has the molecular formula C22H43IN6O2 and a molecular weight of 550.53 g/mol. Its IUPAC name is tert-butyl N-[1-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[1-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
PubChem CID109412871
Molecular FormulaC22H43IN6O2
Molecular Weight550.53 g/mol
Exact Mass550.25
IUPAC Nametert-butyl N-[1-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCc1cnn(C)c1)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I
InChIInChI=1S/C22H42N6O2.HI/c1-9-23-20(24-13-10-11-18-15-25-28(8)16-18)27(7)14-12-19(17(2)3)26-21(29)30-22(4,5)6;/h15-17,19H,9-14H2,1-8H3,(H,23,24)(H,26,29);1H
InChIKeyXHAIKVDZAVTRMK-UHFFFAOYSA-N
XLogP3.81
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.53
LogP ≤ 53.81
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

tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412964
tert-butyl N-[1-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412881
tert-butyl N-[1-[[N-ethyl-N'-[2-(4-nitropyrazol-1-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109412655
tert-butyl N-[1-[[N-ethyl-N'-(2-imidazol-1-ylethyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109413188
1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111159967
tert-butyl N-[1-[[N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412175
tert-butyl N-[1-[[N-ethyl-N'-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109412447
1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111159968
tert-butyl N-[1-[[N'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109413171
tert-butyl N-[1-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109413184
tert-butyl N-[1-[[N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109412702
tert-butyl N-[1-[[N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412710

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[1-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide (CID 109412871) is tert-butyl N-[1-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[1-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[1-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide is CCN/C(=N\CCCc1cnn(C)c1)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I.
What is the InChIKey of tert-butyl N-[1-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?
The InChIKey is XHAIKVDZAVTRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N6O2.HI/c1-9-23-20(24-13-10-11-18-15-25-28(8)16-18)27(7)14-12-19(17(2)3)26-21(29)30-22(4,5)6;/h15-17,19H,9-14H2,1-8H3,(H,23,24)(H,26,29);1H.
What are the key properties of tert-butyl N-[1-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?
tert-butyl N-[1-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide has a molecular weight of 550.53 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 109412871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).