2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide

C14H21F2IN4O — CID 111902642

IUPAC2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
SMILESCCCNC(=O)CN/C(=N\C)NCc1cc(F)ccc1F.I
InChIInChI=1S/C14H20F2N4O.HI/c1-3-6-18-13(21)9-20-14(17-2)19-8-10-7-11(15)4-5-12(10)16;/h4-5,7H,3,6,8-9H2,1-2H3,(H,18,21)(H2,17,19,20);1H
InChIKeyLVMNDMKXACLFBX-UHFFFAOYSA-N
MW426.25 g/mol
LogP1.77
Rot. Bonds6

About 2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide

2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide (PubChem CID 111902642) has the molecular formula C14H21F2IN4O and a molecular weight of 426.25 g/mol. Its IUPAC name is 2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
PubChem CID111902642
Molecular FormulaC14H21F2IN4O
Molecular Weight426.25 g/mol
Exact Mass426.07
IUPAC Name2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
SMILESCCCNC(=O)CN/C(=N\C)NCc1cc(F)ccc1F.I
InChIInChI=1S/C14H20F2N4O.HI/c1-3-6-18-13(21)9-20-14(17-2)19-8-10-7-11(15)4-5-12(10)16;/h4-5,7H,3,6,8-9H2,1-2H3,(H,18,21)(H2,17,19,20);1H
InChIKeyLVMNDMKXACLFBX-UHFFFAOYSA-N
XLogP1.77
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.25
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
CID 111903449
N-(5-bromo-2-methylphenyl)-2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111902116
N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111901474
2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethylphenyl)acetamide
CID 111903205
1-[(2,5-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111782897
3-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111902342
1-[(2,5-difluorophenyl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine
CID 111902871
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111903148
N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111902137
2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
CID 111972523
4-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111903408
2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide
CID 111395569

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide?
The IUPAC name of 2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide (CID 111902642) is 2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide is CCCNC(=O)CN/C(=N\C)NCc1cc(F)ccc1F.I.
What is the InChIKey of 2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide?
The InChIKey is LVMNDMKXACLFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N4O.HI/c1-3-6-18-13(21)9-20-14(17-2)19-8-10-7-11(15)4-5-12(10)16;/h4-5,7H,3,6,8-9H2,1-2H3,(H,18,21)(H2,17,19,20);1H.
What are the key properties of 2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide?
2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide has a molecular weight of 426.25 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide is sourced from PubChem (CID 111902642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).