3-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide

C21H28FN5O2 — CID 111681230

IUPAC3-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
SMILESCCN/C(=N\CC(C)Oc1cccc(F)c1)NCCC(=O)Nc1ccc(C)cn1
InChIInChI=1S/C21H28FN5O2/c1-4-23-21(26-14-16(3)29-18-7-5-6-17(22)12-18)24-11-10-20(28)27-19-9-8-15(2)13-25-19/h5-9,12-13,16H,4,10-11,14H2,1-3H3,(H2,23,24,26)(H,25,27,28)
InChIKeyKZFBPHTWQRCBLZ-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.88
Rot. Bonds9

About 3-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide

3-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide (PubChem CID 111681230) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide.

Molecular Properties

Compound Name3-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
PubChem CID111681230
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC Name3-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
SMILESCCN/C(=N\CC(C)Oc1cccc(F)c1)NCCC(=O)Nc1ccc(C)cn1
InChIInChI=1S/C21H28FN5O2/c1-4-23-21(26-14-16(3)29-18-7-5-6-17(22)12-18)24-11-10-20(28)27-19-9-8-15(2)13-25-19/h5-9,12-13,16H,4,10-11,14H2,1-3H3,(H2,23,24,26)(H,25,27,28)
InChIKeyKZFBPHTWQRCBLZ-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

3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111180452
ethyl 4-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111681853
3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111678822
methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111681855
3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111685389
3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 110974911
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111503332
N-[2-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111681605
3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111005549
N-cyclopentyl-3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111685953
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111681227
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111681964

Frequently Asked Questions

What is the IUPAC name of 3-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The IUPAC name of 3-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide (CID 111681230) is 3-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide.
What is the SMILES notation for 3-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The canonical SMILES for 3-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide is CCN/C(=N\CC(C)Oc1cccc(F)c1)NCCC(=O)Nc1ccc(C)cn1.
What is the InChIKey of 3-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The InChIKey is KZFBPHTWQRCBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2/c1-4-23-21(26-14-16(3)29-18-7-5-6-17(22)12-18)24-11-10-20(28)27-19-9-8-15(2)13-25-19/h5-9,12-13,16H,4,10-11,14H2,1-3H3,(H2,23,24,26)(H,25,27,28).
What are the key properties of 3-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
3-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]-N-(5-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-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide is sourced from PubChem (CID 111681230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).