3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide

C18H22FN5O — CID 111266891

IUPAC3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
SMILESC/N=C(/NCCC(=O)Nc1ccc(C)cn1)NCc1ccccc1F
InChIInChI=1S/C18H22FN5O/c1-13-7-8-16(22-11-13)24-17(25)9-10-21-18(20-2)23-12-14-5-3-4-6-15(14)19/h3-8,11H,9-10,12H2,1-2H3,(H2,20,21,23)(H,22,24,25)
InChIKeyDAVWVSAXASXTGW-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.22
Rot. Bonds6

About 3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide

3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide (PubChem CID 111266891) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is 3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide.

Molecular Properties

Compound Name3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
PubChem CID111266891
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC Name3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
SMILESC/N=C(/NCCC(=O)Nc1ccc(C)cn1)NCc1ccccc1F
InChIInChI=1S/C18H22FN5O/c1-13-7-8-16(22-11-13)24-17(25)9-10-21-18(20-2)23-12-14-5-3-4-6-15(14)19/h3-8,11H,9-10,12H2,1-2H3,(H2,20,21,23)(H,22,24,25)
InChIKeyDAVWVSAXASXTGW-UHFFFAOYSA-N
XLogP2.22
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111866236
3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111266164
3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111135258
N-(5-methyl-2-pyridinyl)-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide
CID 109473511
N-(5-methyl-2-pyridinyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide
CID 111194494
3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111603107
3-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111342855
N-(4-bromophenyl)-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111266746
3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111705067
3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111896653
3-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111362681
1-[2-(2-fluorophenyl)ethyl]-3-(5-methyl-2-pyridinyl)urea
CID 108900165

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The IUPAC name of 3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide (CID 111266891) is 3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide.
What is the SMILES notation for 3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The canonical SMILES for 3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide is C/N=C(/NCCC(=O)Nc1ccc(C)cn1)NCc1ccccc1F.
What is the InChIKey of 3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The InChIKey is DAVWVSAXASXTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O/c1-13-7-8-16(22-11-13)24-17(25)9-10-21-18(20-2)23-12-14-5-3-4-6-15(14)19/h3-8,11H,9-10,12H2,1-2H3,(H2,20,21,23)(H,22,24,25).
What are the key properties of 3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide has a molecular weight of 343.41 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide is sourced from PubChem (CID 111266891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).