tert-butyl N-[3-[[N-[2-(3,4-difluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide

C19H31F2IN4O2 — CID 111711874

IUPACtert-butyl N-[3-[[N-[2-(3,4-difluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCC(C)c1ccc(F)c(F)c1.I
InChIInChI=1S/C19H30F2N4O2.HI/c1-13(14-7-8-15(20)16(21)11-14)12-25-17(22-5)23-9-6-10-24-18(26)27-19(2,3)4;/h7-8,11,13H,6,9-10,12H2,1-5H3,(H,24,26)(H2,22,23,25);1H
InChIKeyRHCPZUXQNLGZIT-UHFFFAOYSA-N
MW512.38 g/mol
LogP3.77
Rot. Bonds7

About tert-butyl N-[3-[[N-[2-(3,4-difluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[N-[2-(3,4-difluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111711874) has the molecular formula C19H31F2IN4O2 and a molecular weight of 512.38 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-[2-(3,4-difluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-[2-(3,4-difluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID111711874
Molecular FormulaC19H31F2IN4O2
Molecular Weight512.38 g/mol
Exact Mass512.15
IUPAC Nametert-butyl N-[3-[[N-[2-(3,4-difluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCC(C)c1ccc(F)c(F)c1.I
InChIInChI=1S/C19H30F2N4O2.HI/c1-13(14-7-8-15(20)16(21)11-14)12-25-17(22-5)23-9-6-10-24-18(26)27-19(2,3)4;/h7-8,11,13H,6,9-10,12H2,1-5H3,(H,24,26)(H2,22,23,25);1H
InChIKeyRHCPZUXQNLGZIT-UHFFFAOYSA-N
XLogP3.77
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.38
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111660130
tert-butyl N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]ethyl]carbamate
CID 124575856
tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886545
tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886094
tert-butyl N-[3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111361096
methyl 2-methyl-3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111887494
tert-butyl N-[3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propyl]carbamate
CID 111402669
tert-butyl N-[3-[[N'-methyl-N-[2-(N-methylanilino)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111885868
1-[2-(3,4-difluorophenyl)propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111501599
tert-butyl N-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111394726
tert-butyl N-[3-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]propyl]carbamate
CID 111885811
tert-butyl N-[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propyl]carbamate;hydroiodide
CID 111124266

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-[2-(3,4-difluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N-[2-(3,4-difluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 111711874) is tert-butyl N-[3-[[N-[2-(3,4-difluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N-[2-(3,4-difluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N-[2-(3,4-difluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCC(C)c1ccc(F)c(F)c1.I.
What is the InChIKey of tert-butyl N-[3-[[N-[2-(3,4-difluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is RHCPZUXQNLGZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F2N4O2.HI/c1-13(14-7-8-15(20)16(21)11-14)12-25-17(22-5)23-9-6-10-24-18(26)27-19(2,3)4;/h7-8,11,13H,6,9-10,12H2,1-5H3,(H,24,26)(H2,22,23,25);1H.
What are the key properties of tert-butyl N-[3-[[N-[2-(3,4-difluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[N-[2-(3,4-difluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 512.38 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-[2-(3,4-difluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111711874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).