1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea

C16H26FN3O2 — CID 143764066

IUPAC1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea
SMILESCCC(CC(C)(C)N)N(C)C(=O)NCc1cccc(F)c1O
InChIInChI=1S/C16H26FN3O2/c1-5-12(9-16(2,3)18)20(4)15(22)19-10-11-7-6-8-13(17)14(11)21/h6-8,12,21H,5,9-10,18H2,1-4H3,(H,19,22)
InChIKeyHAYABIRAGFTUKM-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.58
Rot. Bonds6

About 1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea

1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea (PubChem CID 143764066) has the molecular formula C16H26FN3O2 and a molecular weight of 311.40 g/mol. Its IUPAC name is 1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea
PubChem CID143764066
Molecular FormulaC16H26FN3O2
Molecular Weight311.40 g/mol
Exact Mass311.20
IUPAC Name1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea
SMILESCCC(CC(C)(C)N)N(C)C(=O)NCc1cccc(F)c1O
InChIInChI=1S/C16H26FN3O2/c1-5-12(9-16(2,3)18)20(4)15(22)19-10-11-7-6-8-13(17)14(11)21/h6-8,12,21H,5,9-10,18H2,1-4H3,(H,19,22)
InChIKeyHAYABIRAGFTUKM-UHFFFAOYSA-N
XLogP2.58
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methyl-1-[(3S)-6-oxoheptan-3-yl]urea
CID 143763798
3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-(6-iminohexan-3-yl)-1-methylurea
CID 143763631
methyl 2-[(3-fluoro-2-hydroxyphenyl)methylamino]butanoate
CID 114283733
N-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide
CID 143763894
(2S)-2-amino-N-[(2-fluorophenyl)methyl]butanamide
CID 79025489
N-[2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl]-2-methylpropanamide
CID 112606293
1-(5-azido-4,4-difluoro-1-hydroxypentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea
CID 76654978
[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2,2-dimethylpentyl] dihydrogen phosphate
CID 123138922
3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-pent-4-en-2-yl]urea
CID 123426568
1-(3-fluoro-2-hydroxyphenyl)-3-[(2-methylphenyl)methyl]-1-sulfanylurea
CID 87655528
N-[2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl]acetamide
CID 112606322

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea?
The IUPAC name of 1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea (CID 143764066) is 1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea.
What is the SMILES notation for 1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea?
The canonical SMILES for 1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea is CCC(CC(C)(C)N)N(C)C(=O)NCc1cccc(F)c1O.
What is the InChIKey of 1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea?
The InChIKey is HAYABIRAGFTUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3O2/c1-5-12(9-16(2,3)18)20(4)15(22)19-10-11-7-6-8-13(17)14(11)21/h6-8,12,21H,5,9-10,18H2,1-4H3,(H,19,22).
What are the key properties of 1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea?
1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea has a molecular weight of 311.40 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea is sourced from PubChem (CID 143764066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).