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

C15H23F2IN4O — CID 111901474

IUPACN-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)C)NCc1cc(F)ccc1F.I
InChIInChI=1S/C15H22F2N4O.HI/c1-10(2)14(22)19-6-7-20-15(18-3)21-9-11-8-12(16)4-5-13(11)17;/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,22)(H2,18,20,21);1H
InChIKeyQQRYOJBHKCFUKH-UHFFFAOYSA-N
MW440.28 g/mol
LogP2.02
Rot. Bonds6

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

N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide (PubChem CID 111901474) has the molecular formula C15H23F2IN4O and a molecular weight of 440.28 g/mol. Its IUPAC name is N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
PubChem CID111901474
Molecular FormulaC15H23F2IN4O
Molecular Weight440.28 g/mol
Exact Mass440.09
IUPAC NameN-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)C)NCc1cc(F)ccc1F.I
InChIInChI=1S/C15H22F2N4O.HI/c1-10(2)14(22)19-6-7-20-15(18-3)21-9-11-8-12(16)4-5-13(11)17;/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,22)(H2,18,20,21);1H
InChIKeyQQRYOJBHKCFUKH-UHFFFAOYSA-N
XLogP2.02
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.28
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

3-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111902342
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111548269
N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111902137
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111903148
1-[(2,5-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111782897
1-[(2,5-difluorophenyl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine
CID 111902871
2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
CID 111902642
3-bromo-N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111901802
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111902045
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111785895
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111780718
N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111844521

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?
The IUPAC name of N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide (CID 111901474) is N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?
The canonical SMILES for N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide is C/N=C(\NCCNC(=O)C(C)C)NCc1cc(F)ccc1F.I.
What is the InChIKey of N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?
The InChIKey is QQRYOJBHKCFUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N4O.HI/c1-10(2)14(22)19-6-7-20-15(18-3)21-9-11-8-12(16)4-5-13(11)17;/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,22)(H2,18,20,21);1H.
What are the key properties of N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?
N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide has a molecular weight of 440.28 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide is sourced from PubChem (CID 111901474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).