N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide

C16H25FN4O — CID 111844521

IUPACN-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
SMILESC/N=C(\NCCNC(=O)C(C)C)NCc1ccc(C)c(F)c1
InChIInChI=1S/C16H25FN4O/c1-11(2)15(22)19-7-8-20-16(18-4)21-10-13-6-5-12(3)14(17)9-13/h5-6,9,11H,7-8,10H2,1-4H3,(H,19,22)(H2,18,20,21)
InChIKeyZRWNHXNEDZYFOE-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.57
Rot. Bonds6

About N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide

N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide (PubChem CID 111844521) has the molecular formula C16H25FN4O and a molecular weight of 308.40 g/mol. Its IUPAC name is N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
PubChem CID111844521
Molecular FormulaC16H25FN4O
Molecular Weight308.40 g/mol
Exact Mass308.20
IUPAC NameN-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
SMILESC/N=C(\NCCNC(=O)C(C)C)NCc1ccc(C)c(F)c1
InChIInChI=1S/C16H25FN4O/c1-11(2)15(22)19-7-8-20-16(18-4)21-10-13-6-5-12(3)14(17)9-13/h5-6,9,11H,7-8,10H2,1-4H3,(H,19,22)(H2,18,20,21)
InChIKeyZRWNHXNEDZYFOE-UHFFFAOYSA-N
XLogP1.57
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.57
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'}

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Related Compounds

1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979148
methyl 3-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
CID 111845887
N-butan-2-yl-3-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111845166
N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111846517
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111846772
N-[4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111852949
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135631
1-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine
CID 111844727
N-ethyl-4-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111844531
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111846496
N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111901474
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111844628

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide (CID 111844521) is N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide is C/N=C(\NCCNC(=O)C(C)C)NCc1ccc(C)c(F)c1.
What is the InChIKey of N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide?
The InChIKey is ZRWNHXNEDZYFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN4O/c1-11(2)15(22)19-7-8-20-16(18-4)21-10-13-6-5-12(3)14(17)9-13/h5-6,9,11H,7-8,10H2,1-4H3,(H,19,22)(H2,18,20,21).
What are the key properties of N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide?
N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide has a molecular weight of 308.40 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 111844521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).