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

C18H30FIN4O2 — CID 111773765

IUPACtert-butyl N-[1-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
SMILESC/N=C(/NCc1ccc(F)cc1)NCC(C)(C)NC(=O)OC(C)(C)C.I
InChIInChI=1S/C18H29FN4O2.HI/c1-17(2,3)25-16(24)23-18(4,5)12-22-15(20-6)21-11-13-7-9-14(19)10-8-13;/h7-10H,11-12H2,1-6H3,(H,23,24)(H2,20,21,22);1H
InChIKeyPWCTZTPNQLDSFC-UHFFFAOYSA-N
MW480.37 g/mol
LogP3.41
Rot. Bonds5

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

tert-butyl N-[1-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide (PubChem CID 111773765) has the molecular formula C18H30FIN4O2 and a molecular weight of 480.37 g/mol. Its IUPAC name is tert-butyl N-[1-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[1-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
PubChem CID111773765
Molecular FormulaC18H30FIN4O2
Molecular Weight480.37 g/mol
Exact Mass480.14
IUPAC Nametert-butyl N-[1-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
SMILESC/N=C(/NCc1ccc(F)cc1)NCC(C)(C)NC(=O)OC(C)(C)C.I
InChIInChI=1S/C18H29FN4O2.HI/c1-17(2,3)25-16(24)23-18(4,5)12-22-15(20-6)21-11-13-7-9-14(19)10-8-13;/h7-10H,11-12H2,1-6H3,(H,23,24)(H2,20,21,22);1H
InChIKeyPWCTZTPNQLDSFC-UHFFFAOYSA-N
XLogP3.41
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 53.41
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-methyl-1-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propan-2-yl]carbamate;hydroiodide
CID 111774027
tert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111233544
tert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111233545
tert-butyl N-[1-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
CID 111773271
tert-butyl N-[1-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
CID 111773779
tert-butyl N-[2-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propan-2-yl]carbamate;hydroiodide
CID 111775671
methyl N-[4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 111231923
tert-butyl N-[1-[(N,N'-dimethylcarbamimidoyl)amino]-2-methylpropan-2-yl]carbamate
CID 111498039
tert-butyl N-[2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111877636
tert-butyl N-[2-methyl-1-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propan-2-yl]carbamate
CID 111775952
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111233403
tert-butyl N-[2-[[N-[[4-(methoxycarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885257

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[1-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide (CID 111773765) is tert-butyl N-[1-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[1-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[1-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide is C/N=C(/NCc1ccc(F)cc1)NCC(C)(C)NC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[1-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide?
The InChIKey is PWCTZTPNQLDSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O2.HI/c1-17(2,3)25-16(24)23-18(4,5)12-22-15(20-6)21-11-13-7-9-14(19)10-8-13;/h7-10H,11-12H2,1-6H3,(H,23,24)(H2,20,21,22);1H.
What are the key properties of tert-butyl N-[1-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide?
tert-butyl N-[1-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide has a molecular weight of 480.37 g/mol, XLogP of 3.41, 5 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-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide is sourced from PubChem (CID 111773765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).