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

C21H28FN5O2 — CID 109476049

IUPAC3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
SMILESCCC(CN/C(=N\C)NCCC(=O)Nc1cccc(C)n1)Oc1cccc(F)c1
InChIInChI=1S/C21H28FN5O2/c1-4-17(29-18-9-6-8-16(22)13-18)14-25-21(23-3)24-12-11-20(28)27-19-10-5-7-15(2)26-19/h5-10,13,17H,4,11-12,14H2,1-3H3,(H2,23,24,25)(H,26,27,28)
InChIKeyLZJZQBVYUOIYSA-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.88
Rot. Bonds9

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

3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide (PubChem CID 109476049) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide.

Molecular Properties

Compound Name3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
PubChem CID109476049
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC Name3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
SMILESCCC(CN/C(=N\C)NCCC(=O)Nc1cccc(C)n1)Oc1cccc(F)c1
InChIInChI=1S/C21H28FN5O2/c1-4-17(29-18-9-6-8-16(22)13-18)14-25-21(23-3)24-12-11-20(28)27-19-10-5-7-15(2)26-19/h5-10,13,17H,4,11-12,14H2,1-3H3,(H2,23,24,25)(H,26,27,28)
InChIKeyLZJZQBVYUOIYSA-UHFFFAOYSA-N
XLogP2.88
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.88
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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Related Compounds

1-(4-Ethoxyphenyl)-3-(6-methylpyridin-2-yl)urea
CID 769331
N,N'-2,6-pyridinediylbis[2-(4-methoxyphenoxy)acetamide]
CID 1300515
1-(2-Ethoxyphenyl)-3-pyridin-2-ylurea
CID 6466207
N-[[4-[4-(2-phenoxyethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)pyridin-2-yl]propanamide
CID 137371326
2-Phenoxy-N-(2-pyridinyl)acetamide
CID 816671
2-phenoxy-N-(2-pyridinyl)butanamide
CID 644606
2-(2-methylphenoxy)-N-(6-methylpyridin-2-yl)acetamide
CID 795871
2-(2-methylphenoxy)-N-(6-methylpyridin-2-yl)propanamide
CID 2976902
N-(3-methylpyridin-2-yl)-2-phenoxypropanamide
CID 2977782
N-(4-((4-(dimethylamino)-6-methylpyrimidin-2-yl)amino)phenyl)-2-phenoxypropanamide
CID 18566664
N-(4-{[4-Methyl-6-(pyrrolidin-1-YL)pyrimidin-2-YL]amino}phenyl)-2-phenoxyacetamide
CID 18566669
1-(6-(4-(2-(Diethylamino)ethoxy)phenylamino)pyrimidin-4-yl)-3-(2,6-difluorophenyl)-1-methylurea
CID 44412602

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide?
The IUPAC name of 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide (CID 109476049) is 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide.
What is the SMILES notation for 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide?
The canonical SMILES for 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide is CCC(CN/C(=N\C)NCCC(=O)Nc1cccc(C)n1)Oc1cccc(F)c1.
What is the InChIKey of 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide?
The InChIKey is LZJZQBVYUOIYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2/c1-4-17(29-18-9-6-8-16(22)13-18)14-25-21(23-3)24-12-11-20(28)27-19-10-5-7-15(2)26-19/h5-10,13,17H,4,11-12,14H2,1-3H3,(H2,23,24,25)(H,26,27,28).
What are the key properties of 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide?
3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide has a molecular weight of 401.49 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide is sourced from PubChem (CID 109476049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).