3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide

C16H22FN3O — CID 107116621

IUPAC3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1cccc(CN(CC2CC2)CC2CC2)c1F
InChIInChI=1S/C16H22FN3O/c17-15-13(2-1-3-14(15)16(18)19-21)10-20(8-11-4-5-11)9-12-6-7-12/h1-3,11-12,21H,4-10H2,(H2,18,19)
InChIKeyDKRRFQUAHFEKPN-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.54
Rot. Bonds7

About 3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide

3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 107116621) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID107116621
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1cccc(CN(CC2CC2)CC2CC2)c1F
InChIInChI=1S/C16H22FN3O/c17-15-13(2-1-3-14(15)16(18)19-21)10-20(8-11-4-5-11)9-12-6-7-12/h1-3,11-12,21H,4-10H2,(H2,18,19)
InChIKeyDKRRFQUAHFEKPN-UHFFFAOYSA-N
XLogP2.54
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[cyclopropylmethyl(ethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116611
2-[[bis(cyclopropylmethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77022698
3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115607
2-fluoro-N'-hydroxy-3-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 107117189
2-fluoro-N'-hydroxy-3-[[methyl(oxan-4-yl)amino]methyl]benzenecarboximidamide
CID 107116437
2-fluoro-N'-hydroxy-3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]benzenecarboximidamide
CID 107116609
3-[(1-cyclopropylpropan-2-ylamino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116955
3-[[cyclopropylmethyl(ethyl)amino]methyl]-2-fluorobenzoic acid
CID 107119511
3-[[ethyl(2-methylbutyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117213
3-[(2,2-dimethylhydrazinyl)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117354
3-[[cyclopropylmethyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115361
3-[[2,2-difluoroethyl(methyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117465

Frequently Asked Questions

What is the IUPAC name of 3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide (CID 107116621) is 3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide is N/C(=N/O)c1cccc(CN(CC2CC2)CC2CC2)c1F.
What is the InChIKey of 3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is DKRRFQUAHFEKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O/c17-15-13(2-1-3-14(15)16(18)19-21)10-20(8-11-4-5-11)9-12-6-7-12/h1-3,11-12,21H,4-10H2,(H2,18,19).
What are the key properties of 3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 291.37 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 107116621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).