3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide

C19H24FN5O — CID 111230119

IUPAC3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
SMILESC/N=C(/NCCC(=O)Nc1cccc(C)n1)NCCc1ccc(F)cc1
InChIInChI=1S/C19H24FN5O/c1-14-4-3-5-17(24-14)25-18(26)11-13-23-19(21-2)22-12-10-15-6-8-16(20)9-7-15/h3-9H,10-13H2,1-2H3,(H2,21,22,23)(H,24,25,26)
InChIKeyWKUBOKAYEDOFFQ-UHFFFAOYSA-N
MW357.43 g/mol
LogP2.27
Rot. Bonds7

About 3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide

3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide (PubChem CID 111230119) has the molecular formula C19H24FN5O and a molecular weight of 357.43 g/mol. Its IUPAC name is 3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide.

Molecular Properties

Compound Name3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
PubChem CID111230119
Molecular FormulaC19H24FN5O
Molecular Weight357.43 g/mol
Exact Mass357.20
IUPAC Name3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
SMILESC/N=C(/NCCC(=O)Nc1cccc(C)n1)NCCc1ccc(F)cc1
InChIInChI=1S/C19H24FN5O/c1-14-4-3-5-17(24-14)25-18(26)11-13-23-19(21-2)22-12-10-15-6-8-16(20)9-7-15/h3-9H,10-13H2,1-2H3,(H2,21,22,23)(H,24,25,26)
InChIKeyWKUBOKAYEDOFFQ-UHFFFAOYSA-N
XLogP2.27
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.27
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-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111232652
3-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111230585
N-methyl-3-[2-[[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]benzamide
CID 111633233
3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111181667
3-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111562970
3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111266164
3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 110983021
3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 110983020
3-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111890816
N-benzyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111228799
N-(6-methyl-2-pyridinyl)-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111871256
3-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111947925

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide?
The IUPAC name of 3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide (CID 111230119) is 3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide.
What is the SMILES notation for 3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide?
The canonical SMILES for 3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide is C/N=C(/NCCC(=O)Nc1cccc(C)n1)NCCc1ccc(F)cc1.
What is the InChIKey of 3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide?
The InChIKey is WKUBOKAYEDOFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O/c1-14-4-3-5-17(24-14)25-18(26)11-13-23-19(21-2)22-12-10-15-6-8-16(20)9-7-15/h3-9H,10-13H2,1-2H3,(H2,21,22,23)(H,24,25,26).
What are the key properties of 3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide?
3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide has a molecular weight of 357.43 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide is sourced from PubChem (CID 111230119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).