N'-amino-N-[2-(2,4-difluorophenyl)-3-[5-(3-ethoxypropyl)-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]-N-(methylideneamino)methanimidamide

C21H25F4N5O2 — CID 89330193

IUPACN'-amino-N-[2-(2,4-difluorophenyl)-3-[5-(3-ethoxypropyl)-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]-N-(methylideneamino)methanimidamide
SMILESC=NN(/C=N\N)CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(CCCOCC)cn1
InChIInChI=1S/C21H25F4N5O2/c1-3-32-10-4-5-15-6-9-19(28-12-15)21(24,25)20(31,13-30(27-2)14-29-26)17-8-7-16(22)11-18(17)23/h6-9,11-12,14,31H,2-5,10,13,26H2,1H3/b29-14-
InChIKeySLWXLXGKLOKRCC-NUJZUDFISA-N
MW455.46 g/mol
LogP3.13
Rot. Bonds12

About N'-amino-N-[2-(2,4-difluorophenyl)-3-[5-(3-ethoxypropyl)-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]-N-(methylideneamino)methanimidamide

N'-amino-N-[2-(2,4-difluorophenyl)-3-[5-(3-ethoxypropyl)-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]-N-(methylideneamino)methanimidamide (PubChem CID 89330193) has the molecular formula C21H25F4N5O2 and a molecular weight of 455.46 g/mol. Its IUPAC name is N'-amino-N-[2-(2,4-difluorophenyl)-3-[5-(3-ethoxypropyl)-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]-N-(methylideneamino)methanimidamide.

Molecular Properties

Compound NameN'-amino-N-[2-(2,4-difluorophenyl)-3-[5-(3-ethoxypropyl)-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]-N-(methylideneamino)methanimidamide
PubChem CID89330193
Molecular FormulaC21H25F4N5O2
Molecular Weight455.46 g/mol
Exact Mass455.19
IUPAC NameN'-amino-N-[2-(2,4-difluorophenyl)-3-[5-(3-ethoxypropyl)-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]-N-(methylideneamino)methanimidamide
SMILESC=NN(/C=N\N)CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(CCCOCC)cn1
InChIInChI=1S/C21H25F4N5O2/c1-3-32-10-4-5-15-6-9-19(28-12-15)21(24,25)20(31,13-30(27-2)14-29-26)17-8-7-16(22)11-18(17)23/h6-9,11-12,14,31H,2-5,10,13,26H2,1H3/b29-14-
InChIKeySLWXLXGKLOKRCC-NUJZUDFISA-N
XLogP3.13
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-amino-N-[2-(2,4-difluorophenyl)-3-[5-(3-ethoxypropyl)-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]-N-(methylideneamino)methanimidamide?
The IUPAC name of N'-amino-N-[2-(2,4-difluorophenyl)-3-[5-(3-ethoxypropyl)-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]-N-(methylideneamino)methanimidamide (CID 89330193) is N'-amino-N-[2-(2,4-difluorophenyl)-3-[5-(3-ethoxypropyl)-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]-N-(methylideneamino)methanimidamide.
What is the SMILES notation for N'-amino-N-[2-(2,4-difluorophenyl)-3-[5-(3-ethoxypropyl)-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]-N-(methylideneamino)methanimidamide?
The canonical SMILES for N'-amino-N-[2-(2,4-difluorophenyl)-3-[5-(3-ethoxypropyl)-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]-N-(methylideneamino)methanimidamide is C=NN(/C=N\N)CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(CCCOCC)cn1.
What is the InChIKey of N'-amino-N-[2-(2,4-difluorophenyl)-3-[5-(3-ethoxypropyl)-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]-N-(methylideneamino)methanimidamide?
The InChIKey is SLWXLXGKLOKRCC-NUJZUDFISA-N. The full InChI is InChI=1S/C21H25F4N5O2/c1-3-32-10-4-5-15-6-9-19(28-12-15)21(24,25)20(31,13-30(27-2)14-29-26)17-8-7-16(22)11-18(17)23/h6-9,11-12,14,31H,2-5,10,13,26H2,1H3/b29-14-.
What are the key properties of N'-amino-N-[2-(2,4-difluorophenyl)-3-[5-(3-ethoxypropyl)-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]-N-(methylideneamino)methanimidamide?
N'-amino-N-[2-(2,4-difluorophenyl)-3-[5-(3-ethoxypropyl)-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]-N-(methylideneamino)methanimidamide has a molecular weight of 455.46 g/mol, XLogP of 3.13, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-N-[2-(2,4-difluorophenyl)-3-[5-(3-ethoxypropyl)-2-pyridinyl]-3,3-difluoro-2-hydroxypropyl]-N-(methylideneamino)methanimidamide is sourced from PubChem (CID 89330193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).