N-(N'-ethylcarbamimidoyl)-2-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-N,2-dimethylpropanamide

C20H26FN5O2 — CID 123886971

IUPACN-(N'-ethylcarbamimidoyl)-2-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-N,2-dimethylpropanamide
SMILESCC/N=C(\N)N(C)C(=O)C(C)(C)c1cc(Nc2ccc(OC)nc2)ccc1F
InChIInChI=1S/C20H26FN5O2/c1-6-23-19(22)26(4)18(27)20(2,3)15-11-13(7-9-16(15)21)25-14-8-10-17(28-5)24-12-14/h7-12,25H,6H2,1-5H3,(H2,22,23)
InChIKeyHXGKQZOBHUXEMC-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.04
Rot. Bonds6

About N-(N'-ethylcarbamimidoyl)-2-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-N,2-dimethylpropanamide

N-(N'-ethylcarbamimidoyl)-2-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-N,2-dimethylpropanamide (PubChem CID 123886971) has the molecular formula C20H26FN5O2 and a molecular weight of 387.46 g/mol. Its IUPAC name is N-(N'-ethylcarbamimidoyl)-2-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-N,2-dimethylpropanamide.

Molecular Properties

Compound NameN-(N'-ethylcarbamimidoyl)-2-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-N,2-dimethylpropanamide
PubChem CID123886971
Molecular FormulaC20H26FN5O2
Molecular Weight387.46 g/mol
Exact Mass387.21
IUPAC NameN-(N'-ethylcarbamimidoyl)-2-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-N,2-dimethylpropanamide
SMILESCC/N=C(\N)N(C)C(=O)C(C)(C)c1cc(Nc2ccc(OC)nc2)ccc1F
InChIInChI=1S/C20H26FN5O2/c1-6-23-19(22)26(4)18(27)20(2,3)15-11-13(7-9-16(15)21)25-14-8-10-17(28-5)24-12-14/h7-12,25H,6H2,1-5H3,(H2,22,23)
InChIKeyHXGKQZOBHUXEMC-UHFFFAOYSA-N
XLogP3.04
TPSA92.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-(N'-ethylcarbamimidoyl)-2-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-N,2-dimethylpropanamide?
The IUPAC name of N-(N'-ethylcarbamimidoyl)-2-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-N,2-dimethylpropanamide (CID 123886971) is N-(N'-ethylcarbamimidoyl)-2-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-N,2-dimethylpropanamide.
What is the SMILES notation for N-(N'-ethylcarbamimidoyl)-2-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-N,2-dimethylpropanamide?
The canonical SMILES for N-(N'-ethylcarbamimidoyl)-2-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-N,2-dimethylpropanamide is CC/N=C(\N)N(C)C(=O)C(C)(C)c1cc(Nc2ccc(OC)nc2)ccc1F.
What is the InChIKey of N-(N'-ethylcarbamimidoyl)-2-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-N,2-dimethylpropanamide?
The InChIKey is HXGKQZOBHUXEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O2/c1-6-23-19(22)26(4)18(27)20(2,3)15-11-13(7-9-16(15)21)25-14-8-10-17(28-5)24-12-14/h7-12,25H,6H2,1-5H3,(H2,22,23).
What are the key properties of N-(N'-ethylcarbamimidoyl)-2-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-N,2-dimethylpropanamide?
N-(N'-ethylcarbamimidoyl)-2-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-N,2-dimethylpropanamide has a molecular weight of 387.46 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-ethylcarbamimidoyl)-2-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 123886971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).