3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide

C16H25FN4O — CID 111394779

IUPAC3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
SMILESC/N=C(\NCCC(=O)NC(C)C)NCCc1cccc(F)c1
InChIInChI=1S/C16H25FN4O/c1-12(2)21-15(22)8-10-20-16(18-3)19-9-7-13-5-4-6-14(17)11-13/h4-6,11-12H,7-10H2,1-3H3,(H,21,22)(H2,18,19,20)
InChIKeyNVOYYPZHYVXMOW-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.45
Rot. Bonds7

About 3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide

3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide (PubChem CID 111394779) has the molecular formula C16H25FN4O and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
PubChem CID111394779
Molecular FormulaC16H25FN4O
Molecular Weight308.40 g/mol
Exact Mass308.20
IUPAC Name3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
SMILESC/N=C(\NCCC(=O)NC(C)C)NCCc1cccc(F)c1
InChIInChI=1S/C16H25FN4O/c1-12(2)21-15(22)8-10-20-16(18-3)19-9-7-13-5-4-6-14(17)11-13/h4-6,11-12H,7-10H2,1-3H3,(H,21,22)(H2,18,19,20)
InChIKeyNVOYYPZHYVXMOW-UHFFFAOYSA-N
XLogP1.45
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.45
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'}

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Related Compounds

3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111285406
2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide
CID 111395569
3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 109476179
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111589396
3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-propan-2-ylpropanamide;hydroiodide
CID 110954723
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111395525
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111394961
N-(2-chloro-4-methylphenyl)-3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111395792
3-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111902342
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111394843
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111395240

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide (CID 111394779) is 3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide is C/N=C(\NCCC(=O)NC(C)C)NCCc1cccc(F)c1.
What is the InChIKey of 3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is NVOYYPZHYVXMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN4O/c1-12(2)21-15(22)8-10-20-16(18-3)19-9-7-13-5-4-6-14(17)11-13/h4-6,11-12H,7-10H2,1-3H3,(H,21,22)(H2,18,19,20).
What are the key properties of 3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide?
3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 308.40 g/mol, XLogP of 1.45, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 111394779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).