3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-(6-iminohexan-3-yl)-1-methylurea

C15H22FN3O2 — CID 143763631

IUPAC3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-(6-iminohexan-3-yl)-1-methylurea
SMILES[H]/N=C/CCC(CC)N(C)C(=O)NCc1cccc(F)c1O
InChIInChI=1S/C15H22FN3O2/c1-3-12(7-5-9-17)19(2)15(21)18-10-11-6-4-8-13(16)14(11)20/h4,6,8-9,12,17,20H,3,5,7,10H2,1-2H3,(H,18,21)/b17-9+
InChIKeyFRMZDFSZCSSMJH-RQZCQDPDSA-N
MW295.36 g/mol
LogP2.88
Rot. Bonds7

About 3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-(6-iminohexan-3-yl)-1-methylurea

3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-(6-iminohexan-3-yl)-1-methylurea (PubChem CID 143763631) has the molecular formula C15H22FN3O2 and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-(6-iminohexan-3-yl)-1-methylurea.

Molecular Properties

Compound Name3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-(6-iminohexan-3-yl)-1-methylurea
PubChem CID143763631
Molecular FormulaC15H22FN3O2
Molecular Weight295.36 g/mol
Exact Mass295.17
IUPAC Name3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-(6-iminohexan-3-yl)-1-methylurea
SMILES[H]/N=C/CCC(CC)N(C)C(=O)NCc1cccc(F)c1O
InChIInChI=1S/C15H22FN3O2/c1-3-12(7-5-9-17)19(2)15(21)18-10-11-6-4-8-13(16)14(11)20/h4,6,8-9,12,17,20H,3,5,7,10H2,1-2H3,(H,18,21)/b17-9+
InChIKeyFRMZDFSZCSSMJH-RQZCQDPDSA-N
XLogP2.88
TPSA76.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methyl-1-[(3S)-6-oxoheptan-3-yl]urea
CID 143763798
1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea
CID 143764066
N-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide
CID 143763894
1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea;6-fluoro-3-methylisoquinoline;propan-2-one
CID 143764065
3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-pent-4-en-2-yl]urea
CID 123426568
N-[2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl]-2-methylpropanamide
CID 112606293
methyl 2-[(3-fluoro-2-hydroxyphenyl)methylamino]butanoate
CID 114283733
(2S)-2-amino-N-[(2-fluorophenyl)methyl]butanamide
CID 79025489
1-(3-fluoro-2-hydroxyphenyl)-3-[(2-methylphenyl)methyl]-1-sulfanylurea
CID 87655528
N-[2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl]acetamide
CID 112606322
N-ethyl-2-[(3-fluoro-2-hydroxyphenyl)methyl-methylamino]acetamide
CID 112616212
N-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide;6-fluoro-3-methylisoquinoline
CID 143763893

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-(6-iminohexan-3-yl)-1-methylurea?
The IUPAC name of 3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-(6-iminohexan-3-yl)-1-methylurea (CID 143763631) is 3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-(6-iminohexan-3-yl)-1-methylurea.
What is the SMILES notation for 3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-(6-iminohexan-3-yl)-1-methylurea?
The canonical SMILES for 3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-(6-iminohexan-3-yl)-1-methylurea is [H]/N=C/CCC(CC)N(C)C(=O)NCc1cccc(F)c1O.
What is the InChIKey of 3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-(6-iminohexan-3-yl)-1-methylurea?
The InChIKey is FRMZDFSZCSSMJH-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H22FN3O2/c1-3-12(7-5-9-17)19(2)15(21)18-10-11-6-4-8-13(16)14(11)20/h4,6,8-9,12,17,20H,3,5,7,10H2,1-2H3,(H,18,21)/b17-9+.
What are the key properties of 3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-(6-iminohexan-3-yl)-1-methylurea?
3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-(6-iminohexan-3-yl)-1-methylurea has a molecular weight of 295.36 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-(6-iminohexan-3-yl)-1-methylurea is sourced from PubChem (CID 143763631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).