N-[(2-fluoro-4-methylphenyl)methyl]-2,4-diimino-N-(oxetan-3-ylmethyl)pentanamide

C17H22FN3O2 — CID 123605563

IUPACN-[(2-fluoro-4-methylphenyl)methyl]-2,4-diimino-N-(oxetan-3-ylmethyl)pentanamide
SMILES[H]/N=C(\C)C/C(=N\[H])C(=O)N(Cc1ccc(C)cc1F)CC1COC1
InChIInChI=1S/C17H22FN3O2/c1-11-3-4-14(15(18)5-11)8-21(7-13-9-23-10-13)17(22)16(20)6-12(2)19/h3-5,13,19-20H,6-10H2,1-2H3/b19-12+,20-16+
InChIKeyUWRLAGFLSYNSAG-YEFHWUCQSA-N
MW319.38 g/mol
LogP2.56
Rot. Bonds7

About N-[(2-fluoro-4-methylphenyl)methyl]-2,4-diimino-N-(oxetan-3-ylmethyl)pentanamide

N-[(2-fluoro-4-methylphenyl)methyl]-2,4-diimino-N-(oxetan-3-ylmethyl)pentanamide (PubChem CID 123605563) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is N-[(2-fluoro-4-methylphenyl)methyl]-2,4-diimino-N-(oxetan-3-ylmethyl)pentanamide.

Molecular Properties

Compound NameN-[(2-fluoro-4-methylphenyl)methyl]-2,4-diimino-N-(oxetan-3-ylmethyl)pentanamide
PubChem CID123605563
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC NameN-[(2-fluoro-4-methylphenyl)methyl]-2,4-diimino-N-(oxetan-3-ylmethyl)pentanamide
SMILES[H]/N=C(\C)C/C(=N\[H])C(=O)N(Cc1ccc(C)cc1F)CC1COC1
InChIInChI=1S/C17H22FN3O2/c1-11-3-4-14(15(18)5-11)8-21(7-13-9-23-10-13)17(22)16(20)6-12(2)19/h3-5,13,19-20H,6-10H2,1-2H3/b19-12+,20-16+
InChIKeyUWRLAGFLSYNSAG-YEFHWUCQSA-N
XLogP2.56
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-4-methylphenyl)methyl]-2,4-diimino-N-(oxetan-3-ylmethyl)pentanamide?
The IUPAC name of N-[(2-fluoro-4-methylphenyl)methyl]-2,4-diimino-N-(oxetan-3-ylmethyl)pentanamide (CID 123605563) is N-[(2-fluoro-4-methylphenyl)methyl]-2,4-diimino-N-(oxetan-3-ylmethyl)pentanamide.
What is the SMILES notation for N-[(2-fluoro-4-methylphenyl)methyl]-2,4-diimino-N-(oxetan-3-ylmethyl)pentanamide?
The canonical SMILES for N-[(2-fluoro-4-methylphenyl)methyl]-2,4-diimino-N-(oxetan-3-ylmethyl)pentanamide is [H]/N=C(\C)C/C(=N\[H])C(=O)N(Cc1ccc(C)cc1F)CC1COC1.
What is the InChIKey of N-[(2-fluoro-4-methylphenyl)methyl]-2,4-diimino-N-(oxetan-3-ylmethyl)pentanamide?
The InChIKey is UWRLAGFLSYNSAG-YEFHWUCQSA-N. The full InChI is InChI=1S/C17H22FN3O2/c1-11-3-4-14(15(18)5-11)8-21(7-13-9-23-10-13)17(22)16(20)6-12(2)19/h3-5,13,19-20H,6-10H2,1-2H3/b19-12+,20-16+.
What are the key properties of N-[(2-fluoro-4-methylphenyl)methyl]-2,4-diimino-N-(oxetan-3-ylmethyl)pentanamide?
N-[(2-fluoro-4-methylphenyl)methyl]-2,4-diimino-N-(oxetan-3-ylmethyl)pentanamide has a molecular weight of 319.38 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-4-methylphenyl)methyl]-2,4-diimino-N-(oxetan-3-ylmethyl)pentanamide is sourced from PubChem (CID 123605563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).