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

C20H26FN5O2 — CID 111677668

IUPAC3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
SMILESC/N=C(/NCCC(=O)Nc1cccc(C)n1)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C20H26FN5O2/c1-14-5-4-6-18(25-14)26-19(27)11-12-23-20(22-3)24-13-15(2)28-17-9-7-16(21)8-10-17/h4-10,15H,11-13H2,1-3H3,(H2,22,23,24)(H,25,26,27)
InChIKeyDSDUGAVOTXDDTF-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.49
Rot. Bonds8

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

3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide (PubChem CID 111677668) has the molecular formula C20H26FN5O2 and a molecular weight of 387.46 g/mol. Its IUPAC name is 3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide.

Molecular Properties

Compound Name3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
PubChem CID111677668
Molecular FormulaC20H26FN5O2
Molecular Weight387.46 g/mol
Exact Mass387.21
IUPAC Name3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
SMILESC/N=C(/NCCC(=O)Nc1cccc(C)n1)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C20H26FN5O2/c1-14-5-4-6-18(25-14)26-19(27)11-12-23-20(22-3)24-13-15(2)28-17-9-7-16(21)8-10-17/h4-10,15H,11-13H2,1-3H3,(H2,22,23,24)(H,25,26,27)
InChIKeyDSDUGAVOTXDDTF-UHFFFAOYSA-N
XLogP2.49
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide?
The IUPAC name of 3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide (CID 111677668) is 3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide.
What is the SMILES notation for 3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide?
The canonical SMILES for 3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide is C/N=C(/NCCC(=O)Nc1cccc(C)n1)NCC(C)Oc1ccc(F)cc1.
What is the InChIKey of 3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide?
The InChIKey is DSDUGAVOTXDDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O2/c1-14-5-4-6-18(25-14)26-19(27)11-12-23-20(22-3)24-13-15(2)28-17-9-7-16(21)8-10-17/h4-10,15H,11-13H2,1-3H3,(H2,22,23,24)(H,25,26,27).
What are the key properties of 3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide?
3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide has a molecular weight of 387.46 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide is sourced from PubChem (CID 111677668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).