tert-butyl N-[1-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide

C19H32FIN4O2 — CID 111773779

IUPACtert-butyl N-[1-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCC(C)(C)NC(=O)OC(C)(C)C.I
InChIInChI=1S/C19H31FN4O2.HI/c1-7-21-16(22-12-14-8-10-15(20)11-9-14)23-13-19(5,6)24-17(25)26-18(2,3)4;/h8-11H,7,12-13H2,1-6H3,(H,24,25)(H2,21,22,23);1H
InChIKeyXSJINTDFPZROEH-UHFFFAOYSA-N
MW494.39 g/mol
LogP3.80
Rot. Bonds6

About tert-butyl N-[1-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide

tert-butyl N-[1-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide (PubChem CID 111773779) has the molecular formula C19H32FIN4O2 and a molecular weight of 494.39 g/mol. Its IUPAC name is tert-butyl N-[1-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[1-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
PubChem CID111773779
Molecular FormulaC19H32FIN4O2
Molecular Weight494.39 g/mol
Exact Mass494.16
IUPAC Nametert-butyl N-[1-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCC(C)(C)NC(=O)OC(C)(C)C.I
InChIInChI=1S/C19H31FN4O2.HI/c1-7-21-16(22-12-14-8-10-15(20)11-9-14)23-13-19(5,6)24-17(25)26-18(2,3)4;/h8-11H,7,12-13H2,1-6H3,(H,24,25)(H2,21,22,23);1H
InChIKeyXSJINTDFPZROEH-UHFFFAOYSA-N
XLogP3.80
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.39
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111232661
tert-butyl N-[1-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
CID 111773523
tert-butyl N-[1-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
CID 111773765
1-tert-butyl-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 110965859
N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111231884
N-ethyl-2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]acetamide
CID 111231541
methyl N-[4-[[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111885637
tert-butyl N-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111872665
tert-butyl N-[2-methyl-1-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propan-2-yl]carbamate;hydroiodide
CID 111757784
tert-butyl N-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111854569
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111716061
N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111231110

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[1-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide (CID 111773779) is tert-butyl N-[1-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[1-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[1-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide is CCN/C(=N\Cc1ccc(F)cc1)NCC(C)(C)NC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[1-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide?
The InChIKey is XSJINTDFPZROEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4O2.HI/c1-7-21-16(22-12-14-8-10-15(20)11-9-14)23-13-19(5,6)24-17(25)26-18(2,3)4;/h8-11H,7,12-13H2,1-6H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of tert-butyl N-[1-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide?
tert-butyl N-[1-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide has a molecular weight of 494.39 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide is sourced from PubChem (CID 111773779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).